Input File |
Description |
|---|---|
RHF-CC2-LR/cc-pVDZ static polarizabilities of HOF molecule. |
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All-electron MP2 6-31G** geometry optimization of water |
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SCF cc-pVTZ geometry optimzation, with Z-matrix input |
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analog of fsapt-ext-abc with molecule and external potentials in Bohr |
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ROHF frontier orbitals of CH2(s) and CH2(t). |
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Example of state-averaged CASSCF for the C2 molecule see C. D. Sherrill and P. Piecuch, J. Chem. Phys. 122, 124104 (2005) |
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Accesses basis sets, databases, plugins, and executables in non-install locations |
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Cholesky filter a complete basis |
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DF-BP86-D2 cc-pVDZ frozen core gradient of S22 HCN update ref gradient due to new BraggSlater radii |
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ROHF-EOM-CCSD/DZ analytic gradient lowest \(^{2}A_1\) excited state of H2O+ (B1 excitation) |
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SCF DZ allene geometry optimzation, with Cartesian input |
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DF-MP2 gradient for zinc hydroxide cation Regression test for Tensor2d::back_transform dimension mismatch fix Structure: [Zn(OH)]+ cation with linear dependence elimination Uses def2-qzvppd basis with s_tolerance=1e-4 to trigger nso > nmo |
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Sample HF/cc-pVDZ H2O computation |
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SOS-OMP2 cc-pVDZ geometry optimization for the H2O molecule. |
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DF-MP2 cc-pVDZ gradient for the NO molecule. |
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SAPT2+3 with S^inf exch-ind30 Geometries taken from the S66x10 database, the shortest-range point (R = 0.7 R_e) |
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Single point energies of multiple excited states with EOM-CCSD |
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Sample UHF/6-31G** CH2 computation |
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DF-MP2 cc-pVDZ frozen core gradient of benzene, computed at the DF-SCF cc-pVDZ geometry |
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Water-Argon complex with ECP present; check of energies and forces. |
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UHF-CCSD/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients |
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integral conventional OO-REMP/cc-pVDZ engrad single points for the H2O molecule. single point energies were independently checked using the original wavels code |
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Patch of a glycine with a methyl group, to make alanine, then DF-SCF energy calculation with the cc-pVDZ basis set |
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DFT JK on-disk test |
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DFT integral algorithms test, performing w-B97 RKS and UKS computations on water and its cation, using all of the different integral algorithms. This tests both the ERI and ERF integrals. |
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Kr–Kr nocp energies with all-electron basis set to check frozen core |
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External potential calculation involving a TIP3P water and a QM water. Energies and gradients computed using analytic charge embedding through the external_potentials keyword are compared against those using a pre-computed one-electron potential matrix through the external_potentials keyword. |
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A test of the basis specification. A benzene atom is defined using a ZMatrix containing dummy atoms and various basis sets are assigned to different atoms. The symmetry of the molecule is automatically lowered to account for the different basis sets. |
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SCF 6-31G(d) optimization of TS for HCN to HNC Performs finite difference hessian calculation. Then optimizes using previous orbitals for scf guess, in subsequent calculations. The last two displacements of the hessian break the plane of symemtry, This test confirms that only the reference geometry, with the correct symmetry, writes orbitals to disk. SCF will fail (ValidationError) otherwise. |
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comparison of DF-CCSD(T) and DLPNO-CCSD(T) CBS Extrapolation on Ar dimer The reference DF-CCSD(T) values are stored and not rerun |
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SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
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Tests RHF/ROHF/UHF SCF gradients |
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EOM-CCSD/6-31g excited state transition data for water with two excited states per irrep |
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SAPT0 open-shell computation of H2O-HO2 interaction energy First with cc-pVDZ and density fitted integrals with UHF Then with 6-31g and direct integrals, except for dispersion that is computed with cc-pVDZ-ri density fitting with UHF. |
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SAPT0(ROHF) open-shell computation of CN - Ne interaction energy First with jun-cc-pVDZ and density fitted integrals with ROHF Then with cc-pVDZ and direct integrals, except for dispersion that is computed with cc-pVDZ-ri density fitting with ROHF. |
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RHF-ODC-12 analytic gradient computations for H2O use AO_BASIS=DISK and AO_BASIS=NONE, respectively. RHF-ODC-06 analytic gradient computations for H2O use AO_BASIS=DISK and AO_BASIS=NONE, respectively. |
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OLCCD cc-pVDZ freqs for C2H2 |
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Test that Python Molecule class processes geometry like psi4 Molecule class. |
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Test of the superposition of atomic densities (SAD) guess, using a highly distorted water geometry with a cc-pVDZ basis set. This is just a test of the code and the user need only specify guess=sad to the SCF module’s (or global) options in order to use a SAD guess. The test is first performed in C2v symmetry, and then in C1. |
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Second-order SCF convergnece: Benzene |
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The multiple guesses for DCT amplitudes for ODC-12. |
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B3LYP cc-pVDZ geometry optimzation of phenylacetylene, starting from not quite linear structure updated reference due to new BraggSlater radii |
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DF-MP2 frequency by difference of energies for H2O |
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RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = length, omega= (589 355 nm) |
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Decane chain at different pno convergences (databases/bench12.py) |
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DFT custom functional test |
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Test Gibbs free energies at 298 K of N2, H2O, and CH4. |
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CC3/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996) |
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Various gradients for a strained helium dimer and water molecule |
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OMP2 cc-pVDZ energy for the H2O molecule. |
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Triple and Singlet Oxygen energy SOSCF, also tests non-symmetric density matrices |
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ROHF and UHF-B-CCD(T)/cc-pVDZ \(^{3}B_1\) CH2 single-point energy (fzc, MO-basis \(\langle ab|cd \rangle\) ) |
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SCF level shift on a CUHF computation |
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Extrapolated water energies |
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Compute the IRC for HOOH torsional rotation at the RHF/DZP level of theory. |
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RHF orbitals and density for water. |
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Mk-MRCCSD single point. \(^3 \Sigma ^-\) O2 state described using the Ms = 0 component of the triplet. Uses ROHF triplet orbitals. |
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density fitted REMP/cc-pVDZ energies for the CH3 radical |
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SAPT2+(3) aug-cc-pVDZ computation of the formamide dimer interaction energy, using the aug-cc-pVDZ-JKFIT DF basis for SCF and aug-cc-pVDZ-RI for SAPT. This example uses frozen core as well as MP2 natural orbital approximations. |
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RHF interaction energies using nbody and cbs parts of the driver Ne dimer with mp2/v[dt]z + d:ccsd(t)/vdz |
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UHF Dipole Polarizability Test |
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Various DCT analytic gradients for the O2 molecule with 6-31G basis set |
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OMP2 cc-pVDZ energy for the H2O molecule. |
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Test of the superposition of atomic densities (SAD) guess, using a highly distorted water geometry with a cc-pVDZ basis set. This is just a test of the code and the user need only specify guess=sad to the SCF module’s (or global) options in order to use a SAD guess. The test is first performed in C2v symmetry, and then in C1. |
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LibXC density screening test. Tests empty, C-only, X-only and XC superfunctionals. ‘super_mix’ showcases how to use different screening values for X and C parts. SCF will fail or crash (nans) without screening! |
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SCS-OMP3 cc-pVDZ geometry optimization for the H2O molecule. |
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OMP2.5 cc-pVDZ gradient for the NO radical |
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BH-H2+ FCI/cc-pVDZ Transition Dipole Moment |
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density fitted REMP/cc-pVDZ energies for the CO2 molecule. |
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RHF 6-31G** energy of water, using the MCSCF module and Z-matrix input. |
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routing check on lccd, lccsd, cepa(0). |
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Test of SFX2C-1e on Water uncontracted cc-pVDZ The reference numbers are from Lan Cheng’s implementation in Cfour |
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Tests to determine full point group symmetry. Currently, these only matter for the rotational symmetry number in thermodynamic computations. |
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RHF-CCSD(T) cc-pVQZ frozen-core energy of the BH molecule, with Cartesian input. This version tests the FROZEN_DOCC option explicitly |
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incremental Cholesky filtered SCF |
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Compute the dipole, quadrupole, and traceless quadrupoles for water. |
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This test case shows an example of running and analyzing a standard F-SAPT0/jun-cc-pvdz procedure for phenol dimer from the S22 database. |
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Tests SCF gradient in the presence of a dipole field |
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Frequencies for H2O B3LYP/6-31G* at optimized geometry |
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External potential calculation involving a TIP3P water and a QM water. Finite different test of the gradient is performed to validate forces. |
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CCSD/cc-pVDZ optical rotation calculation (both gauges) on Cartesian H2O2 |
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UHF-CCSD(T) cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Z-matrix input. |
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OMP2 cc-pVDZ energy for the NO molecule. |
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Vibrational and thermo analysis of water trimer (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
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RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = both, omega = (589 355 nm) |
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ROHF-CCSD(T) cc-pVDZ energy for the \(^2\Sigma^+\) state of the CN radical, with Z-matrix input. |
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Water-Argon complex with ECP present; check of RHF Hessian |
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Computation of VMFC-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
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test scf castup with custom basis sets |
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Test G2 method for H2O |
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integral conventional OO-REMP/cc-pVDZ engrad single points for the H2O molecule. |
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This checks that all energy methods can run with a minimal input and set symmetry. |
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MBIS calculation on OH radical |
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MBIS regression test on CH3I with iodine |
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Mk-MRCCSD single point. \(^3 \Sigma ^-\) O2 state described using the Ms = 0 component of the triplet. Uses ROHF triplet orbitals. |
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This test case shows an example of running the I-SAPT0/jun-cc-pVDZ computation for 2,4-pentanediol (targeting the intramolecular hydrogen bond between the two hydroxyl groups) The SIAO1 link partitioning algorithm is used. An F-SAPT partitioning follows I-SAPT. |
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ROHF-EOM-CCSD/DZ analytic gradient lowest \(^{2}B_1\) state of H2O+ (A1 excitation) |
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Mk-MRCCSD(T) single point. \(^1A_1\) CH2 state described using the Ms = 0 component of the singlet. Uses RHF singlet orbitals. |
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SCF level shift on an ROHF computation |
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Tests RHF CCSD(T)gradients |
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MP2.5 cc-pVDZ gradient for the H2O molecule. |
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Computation of VMFC-corrected HF dimer Hessian |
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Quick test of external potential in F-SAPT (see fsapt1 for a real example) |
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SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
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Test method/basis with disk_df |
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RHF cc-pVDZ energy for water, automatically scanning the symmetric stretch and bending coordinates using Python’s built-in loop mechanisms. The geometry is specified using a Z-matrix with variables that are updated during the potential energy surface scan, and then the same procedure is performed using polar coordinates, converted to Cartesian coordinates. |
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F-SAPT0/jun-cc-pvdz procedure for methane dimer |
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This test case shows an example of running the I-SAPT0/jun-cc-pVDZ computation for 2,4-pentanediol (targeting the intramolecular hydrogen bond between the two hydroxyl groups) The SIAO1 link partitioning algorithm is used. |
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MP2/aug-cc-pv[DT]Z many body energies of an arbitrary Helium complex Size vs cost tradeoff is rough here |
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OLCCD cc-pVDZ energy for the H2O molecule. |
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DF-CCSD(T) cc-pVDZ energy for the NH molecule. |
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A demonstration of mixed Cartesian/ZMatrix geometry specification, using variables, for the benzene-hydronium complex. Atoms can be placed using ZMatrix coordinates, whether they belong to the same fragment or not. Note that the Cartesian specification must come before the ZMatrix entries because the former define absolute positions, while the latter are relative. |
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MOM excitation from LUMO HOMO+4 |
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6-31G* C2 Test RASCI Energy Point, testing two different ways of specifying the active space, either with the ACTIVE keyword, or with RAS1, RAS2, RESTRICTED_DOCC, and RESTRICTED_UOCC |
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External potential calculation involving a TIP3P water and a QM water. Energies and gradients computed using analytic charge embedding through the external_potentials keyword are compared against those evaluated numerically through the EMBPOT functionality. |
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test roundtrip-ness of dict repr for psi4.core.Molecule and qcdb.Molecule |
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ROHF 6-31G** energy of the \(^{3}B_1\) state of CH2, with Z-matrix input. The occupations are specified explicitly. |
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DC-06 calculation for the O2 molecule (triplet ground state). This performs geometry optimization using two-step and simultaneous solution of the response equations for the analytic gradient. |
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This test case shows an example of running and analyzing an FI-SAPT0/jun-cc-pvdz computation for 2,4-pentanediol (targeting the intramolecular hydrogen bond between the two hydroxyl groups) |
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This test case shows an example of running the I-SAPT0/aug-cc-pVDZ computation for a positively charged system, illustrating the cation-pi interaction. The SIAO1 link partitioning algorithm is used. The system is taken from http://dx.doi.org/10.1016/j.comptc.2014.02.008 |
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Tests SAPT0-D corrections, with a variety of damping functions/parameters |
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OMP3 cc-pVDZ energy for the H2O molecule |
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Compute three IP and 2 EA’s for the PH3 molecule |
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RHF-CCSD-LR/cc-pVDZ static polarizability of HOF |
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RHF cc-pVQZ energy for the BH molecule, with Cartesian input. |
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OLCCD cc-pVDZ gradient for the H2O molecule. |
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CASSCF/6-31G** energy point. Check energy with frozen core/virtual orbs. after semicanonicalization. |
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Mk-MRCCSD(T) single point. \(^1A_1\) O$_3` state described using the Ms = 0 component of the singlet. Uses TCSCF orbitals. |
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RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = both, omega = (589 355 nm) |
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integral conventional REMP/cc-pVDZ energies for the H2O molecule. results were independently verified against the initial wavels implementation |
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6-31G** H2O+ Test CISD Energy Point |
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Analytic vs. finite difference DF-SCF frequency test for water. |
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OMP2 cc-pVDZ energy for the NO molecule. |
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CASSCF/6-31G** energy point |
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OMP2 cc-pVDZ energy for the NO molecule. |
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Benzene vertical singlet-triplet energy difference computation, using the PubChem database to obtain the initial geometry, which is optimized at the HF/STO-3G level, before computing single point energies at the RHF, UHF and ROHF levels of theory. |
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Single-point gradient, analytic and via finite-differences of 2-1A1 state of H2O with EOM-CCSD |
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ROHF stability analysis check for CN with cc-pVDZ. This test corresponds to the rohf-stab test from Psi3. |
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This test case shows an example of running and analyzing a standard F-SAPT0/jun-cc-pvdz procedure for HSG-18-dimer from the HSG database. |
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Extrapolated water energies |
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CASSCF/6-31G** energy point |
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td-wb97x excitation energies of singlet states of h2o, wfn passing |
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CCSD/sto-3g optical rotation calculation (both gauges) at two frequencies on methyloxirane |
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OMP3 cc-pVDZ gradient for the H2O molecule. |
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MP(n)/aug-cc-pVDZ BH Energy Point, with n=2-19. Compare against M. L. Leininger et al., J. Chem. Phys. 112, 9213 (2000) |
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RHF orbitals and density for water. |
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RHF Linear Exchange Algorithm test for water |
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OMP2 cc-pVDZ energy for the H2O molecule. |
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6-31G** H2O+ Test CISD Energy Point |
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Spin-restricted DC-06 counterpart of dct1. |
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Tests SAPT0-D corrections, with a variety of damping functions/parameters |
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A range-seperated gradient for SO2 to test disk algorithms by explicitly setting low memory |
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Maximum Overlap Method (MOM) Test. MOM is designed to stabilize SCF convergence and to target excited Slater determinants directly. |
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6-31G H2O Test FCI Energy Point |
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apply linear fragmentation algorithm to a water cluster |
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Extrapolated water energies - conventional integrals version |
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Fractional occupation with symmetry |
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DF-SCF cc-pVDZ multipole moments of benzene, up to 7th order and electrostatic potentials evaluated at the nuclear coordinates |
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EOM-CC3(UHF) on CH radical with user-specified basis and properties for particular root |
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Density fitted MP2 cc-PVDZ/cc-pVDZ-RI computation of formic acid dimer binding energy using explicit specification of ghost atoms. This is equivalent to the dfmp2_1 sample but uses both (equivalent) specifications of ghost atoms in a manual counterpoise correction. |
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External potential calculation involving a TIP3P water and a QM water. Energies and gradients computed using analytic charge embedding through the external_potentials keyword are compared against those evaluated numerically through the EMBPOT functionality. |
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ZAPT(n)/6-31G NH2 Energy Point, with n=2-25 |
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6-31G** H2O+ Test CISD Energy Point |
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Advanced python example sets different sets of scf/post-scf conv crit and check to be sure computation has actually converged to the expected accuracy. |
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Tests CCENERGY’s CCSD gradient in the presence of a dipole field |
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apply linear fragmentation algorithm to a water cluster |
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MP2 cc-pVDZ gradient for the NO radical |
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DF-MP2 frequency by difference of energies for H2O |
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testing aligner on enantiomers based on Table 1 of 10.1021/ci100219f aka J Chem Inf Model 2010 50(12) 2129-2140 |
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6-31G** H2O Test CISD Energy Point |
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Gradient regularized asymptotic correction (GRAC) test. |
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A test of the basis specification. Various basis sets are specified outright and in blocks, both orbital and auxiliary. Constructs libmints BasisSet objects through the constructor that calls qcdb.BasisSet infrastructure. Checks that the resulting bases are of the right size and checks that symmetry of the Molecule observes the basis assignment to atoms. |
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SAPT0 aug-cc-pVTZ computation of the charge transfer energy of the water dimer. |
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Various constrained energy minimizations of HOOH with cc-pvdz RHF Internal-coordinate constraints in internal-coordinate optimizations. |
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wB97X-D test for a large UKS molecule update ref gradient due to new BraggSlater radii |
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Single point gradient of 1-2B1 state of H2O+ with EOM-CCSD |
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cc-pvdz H2O Test ACPF Energy/Properties |
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MP2 with a PBE0 reference computation |
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OMP3 cc-pCVDZ energy with ROHF initial guess for the NO radical |
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Extrapolated water energies - density-fitted version |
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A very quick correctness test of F-SAPT (see fsapt1 for a real example) |
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Analytic SVWN frequencies, compared to finite difference values |
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DF-CCSD(T) cc-pVDZ gradients for the H2O molecule. |
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EOM-CC3(ROHF) on CH radical with user-specified basis and properties for particular root |
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MOM excitation from LUMO HOMO+3 |
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optimization with method defined via cbs |
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comparison of MP2-F12 with MPQC4 Note: MPQC4 does not use robust DF for DF-MP2-F12 MP2 convergence requires that e_conv and d_conv are 1e-10 |
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Compute the IRC for HCN <-> NCH interconversion at the RHF/DZP level of theory. |
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FSAPT with external charge on dimer |
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EDIIS test case from 10.1063/1.1470195 |
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check all variety of options parsing |
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SCF cc-pVDZ geometry optimzation, with Z-matrix input |
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RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = length, omega = (589 355 nm) |
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Density fitted MP2 cc-PVDZ/cc-pVDZ-RI computation of formic acid dimer binding energy using automatic counterpoise correction. Monomers are specified using Cartesian coordinates. |
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Triple and Singlet Oxygen energy SOSCF, also tests non-symmetric density matrices |
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Test FNO-DF-CCSD(T) energy |
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Compute three IP and 2 EA’s for the PH3 molecule |
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MP2 cc-pVDZ gradient for the H2O molecule. |
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Test fnocc with linear dependencies |
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Multilevel computation of water trimer energy (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
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This checks that all energy methods can run with a minimal input and set symmetry. |
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Test SFX2C-1e with a static electric field on He aug-cc-pVTZ |
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density fitted OO-REMP/cc-pVDZ engrad single points for the H2O+ molecule. |
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Spectroscopic constants of H2, and the full ci cc-pVTZ level of theory |
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6-31G H2O Test FCI Energy Point |
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OMP2.5 cc-pVDZ energy for the H2O molecule. |
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Database calculation, so no molecule section in input file. Portions of the full databases, restricted by subset keyword, are computed by sapt0 and dfmp2 methods. |
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EOM-CC3/cc-pVTZ on H2O |
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OLCCD cc-pVDZ energy with ROHF initial guess for the NO radical |
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Frozen-core CCSD(T)/cc-pVDZ on C4H4N anion with disk ao algorithm |
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Various extrapolated optimization methods for the H2 molecule |
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CC2(RHF)/cc-pVDZ energy of H2O. |
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SAPT0 cc-pVDZ computation of the ethene-ethyne interaction energy, using the cc-pVDZ-JKFIT RI basis for SCF and cc-pVDZ-RI for SAPT. Monomer geometries are specified using Cartesian coordinates. |
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Computation of VMFC-corrected water trimer Hessian (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
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RHF-CCSD 6-31G** all-electron optimization of the H2O molecule |
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External potential sanity check with 0 charge far away Checks if all units behave the same and energy is same as no potential |
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DF-OMP2 cc-pVDZ gradients for the H2O molecule. |
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Tests RHF CCSD(T)gradients |
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Test computing values of basis functions (puream and non-puream) at points |
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External potential calculation involving a TIP3P water and a QM water for DFMP2. Finite different test of the gradient is performed to validate forces. |
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MBIS calculation on NaCl |
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RHF-CCSD/cc-pVDZ energy of H2O partitioned into pair energy contributions. |
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RHF STO-3G dipole moment computation, performed by applying a finite electric field and numerical differentiation. |
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OMP2 cc-pVDZ gradient for the H2O molecule. |
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Lithium test for coverage |
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ROHF-CCSD cc-pVDZ energy for the \(^2\Sigma^+\) state of the CN radical |
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DFT Functional Test all values update for new BraggSlater radii |
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usapt example with empty beta due to frozen core |
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CCSD/cc-pVDZ dipole polarizability at two frequencies |
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Benzene Dimer Out-of-Core HF/cc-pVDZ |
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Mk-MRCCSD frequencies. \(^1A_1\) O$_3` state described using the Ms = 0 component of the singlet. Uses TCSCF orbitals. |
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LCCD cc-pVDZ gradient for the NO radical |
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Computation of CP-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
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MP3 cc-pVDZ gradient for the H2O molecule. |
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OLCCD cc-pVDZ energy with B3LYP initial guess for the NO radical |
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Various constrained energy minimizations of HOOH with cc-pvdz RHF. For “fixed” coordinates, the final value is provided by the user. |
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6-31G** UHF CH2 3B1 optimization. Uses a Z-Matrix with dummy atoms, just for demo and testing purposes. |
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This is a shorter version if isapt1 - does not do cube plots. See isapt1 for full details |
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Various gradients for a strained helium dimer and water molecule |
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CASSCF/6-31G** energy point |
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SCF DZ finite difference frequencies by gradients for C4NH4 |
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force occupations in scf |
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DCT calculation for the triplet O2 using ODC-06 and ODC-12 functionals. Only simultaneous algorithm is tested. |
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Vibrational and thermo analysis of several water isotopologs. Demonstrates Hessian reuse for different temperatures and pressures but not for different isotopologs. |
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DSD-PBEP86 S22 Ammonia test |
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comparison of DF-MP2 and DLPNO-MP2 |
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Vibrational and thermo analysis of several water isotopologs. Demonstrates Hessian reuse for different temperatures, pressures, and isotopologs |
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DCT calculation for the triplet O2 using DC-06 and DC-12. Only two-step algorithm is tested. |
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Electrostatic potential and electric field evaluated on a grid around water. |
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updated dldf reference to new BraggSlater radii Dispersionless density functional (dlDF+D) internal match to Psi4 Extensive testing has been done to match supplemental info of Szalewicz et. al., Phys. Rev. Lett., 103, 263201 (2009) and Szalewicz et. al., J. Phys. Chem. Lett., 1, 550-555 (2010) |
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TCSCF cc-pVDZ energy of asymmetrically displaced ozone, with Z-matrix input. |
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Numpy interface testing |
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DF-CCSD cc-pVDZ gradients for the H2O molecule. |
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Test QCISD(T) for H2O/cc-pvdz Energy |
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Check that basis sets can be input with explicit angular momentum format |
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MBIS calculation on ZnO |
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DFT (hybrids) test of implementations in: hybrid_superfuncs.py |
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OLCCD cc-pVDZ gradient for the NO radical |
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RHF Density Matrix based-Integral Screening Test for water |
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sapt0 of charged system in ECP basis set |
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Test individual integral objects for correctness. |
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DF-CCSD cc-pVDZ energy for the H2O molecule. |
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DF-OMP2.5 cc-pVDZ gradients for the H2O molecule. |
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Test if the the guess read in the same basis converges. |
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reproduces dipole moments in J.F. Stanton’s “biorthogonal” JCP paper |
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comparison of DF-MP2 and DLPNO-MP2 with a CBS extrapolation |
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DF-CCSDL cc-pVDZ energy for the H2O molecule. |
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comparison of MP2-F12 with MPQC4 Note: MPQC4 does not use robust DF for DF-MP2-F12 MP2 convergence requires that e_conv and d_conv are 1e-10 |
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cc-pvdz H2O Test coupled-pair CISD against DETCI CISD |
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DF-OMP2.5 cc-pVDZ energy for the H2O molecule. |
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Compute the dipole polarizability for water with custom basis set. |
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check nonphysical masses possible |
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density fitted OO-REMP/cc-pVDZ engrad single points for the H2O molecule. |
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OMP2.5 cc-pVDZ gradient for the H2O molecule. |
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DF SCF 6-31G UHFl vs RHF test Tests DF UHF hessian code for Ca = Cb |
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Patch of a glycine with a methyl group, to make alanine, then DF-SCF energy calculation with the cc-pVDZ basis set |
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Cholesky decomposed REMP/cc-pVDZ energies for the CO2 molecule. |
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ROHF-CCSD cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Cartesian input. |
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UFH and B3LYP cc-pVQZ properties for the CH2 molecule. |
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SAPT2+3(CCD) aug-cc-pVDZ+midbond computation of the water dimer interaction energy, using the aug-cc-pVDZ-JKFIT DF basis for SCF and aug-cc-pVDZ-RI for SAPT. |
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Tests the Psi4 SF-SAPT code |
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SAPT0 with S^inf exch-disp20 |
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DF-MP2 cc-pVDZ gradient for the NO molecule. |
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Extrapolated energies with delta correction |
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DF-OMP2.5 cc-pVDZ gradients for the H2O+ cation. |
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CONV SCF 6-31G analytical vs finite-difference tests Tests UHF hessian code for Ca != Cb |
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Tests SAPT0-D corrections, with a variety of damping functions/parameters |
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Test of SFX2C-1e on water uncontracted cc-pVDZ-DK The reference numbers are from Lan Cheng’s implementation in Cfour |
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CI/MCSCF cc-pvDZ properties for Potassium nitrate (rocket fuel!) |
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td-uhf test on triplet states of methylene (tda), wfn passing |
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cc-pvdz H2O Test CEPA(1) Energy |
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DFT (LDA/GGA) test of custom implementations in: gga_superfuncs.py |
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DF-OMP2.5 cc-pVDZ energy for the H2O+ cation |
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Test FNO-QCISD(T) computation |
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ROHF-CCSD cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Cartesian input. |
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Test parsed and exotic calls to energy() like zapt4, mp2.5, and cisd are working |
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Analytic UKS SVWN frequencies, compared to finite difference values |
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6-31G H2O Test FCI Energy Point |
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td-camb3lyp with DiskDF and method/basis specification |
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RASCI/6-31G** H2O Energy Point |
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check distributed driver is correctly passing function kwargs |
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MBIS calculation on OH- (Expanded Arrays) |
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Test of ZORA Reference values computed with equivalent ZORA code in pyscf. Grid options were matched as close as possible. |
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ADIIS test case, from 10.1063/1.3304922 |
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Optimize H2O HF/cc-pVDZ |
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TD-HF test variable access |
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Computation of NoCP-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
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DF SCF 6-31G analytical vs finite-difference tests Tests DF UHF hessian code for Ca != Cb |
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CC2(UHF)/cc-pVDZ energy of H2O+. |
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DF-OMP3 cc-pVDZ gradients for the H2O+ cation. |
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Single point gradient of 1-2B2 state of H2O+ with EOM-CCSD |
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MBIS calculation on H2O |
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CASSCF/6-31G** energy point |
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mtd/basis syntax examples |
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6-31G** H2O Test CISD Energy Point |
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Tests all grid pruning options available and screening of small weights. Check against grid size. |
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OMP2 cc-pVDZ energy for the NO radical |
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Frozen-core CCSD(ROHF)/cc-pVDZ on CN radical with disk-based AO algorithm |
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FSAPT with external charge on trimer |
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DFT Functional Smoke Test |
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CASSCF/6-31G** energy point |
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test FCIDUMP functionality for rhf/uhf |
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conventional and density-fitting mp2 test of mp2 itself and setting scs-mp2 |
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External potential calculation involving a Hydrogen atom and diffuse charges. Energies and gradients calculated analytically are compared against those evaluated with diffuse charges supplied to the external_potentials keyword. A minimal basis is used because this allows a direct comparison with results derived for point charge- Gaussian charge and Gaussian charge-Gaussian charge interaction energies. The point charge-Gaussian charge interaction energy is generally given by E = Q*q*erf(sqrt(z)*r), where Q is the total charge of the Gaussian charge, q is the point charge, z is the width of the Gaussian charge (au^-2), and r (au) is the distance between the point charge and the center of the Gaussian charge. A similar formula exists for the interaction energy between two Gaussian charges, but where q is the total charge of the second Gaussian charge, z is the reduced width of both Gaussian charges ((z0*z1)/(z0+z1)), and r is the distance between the centers of the Gaussian charges. Gradients can be further derived from these expressions. |
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comparison of DF-CCSD(T) and DLPNO-CCSD(T) without frozen core Also a test of very_tight parameters Methane geometry from HTBH.py in databases The reference DF-CCSD(T) values are stored and not rerun This also tests the low memory overlap/disk algorithms available |
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DF-CCSD cc-pVDZ gradients for the H2O molecule. |
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DFT Functional Test |
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Water-Argon complex with ECP present; check of UHF Hessian |
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SAPT0 aug-cc-pVDZ computation of the water-water interaction energy, using the three SAPT codes. |
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RI-SCF cc-pVTZ energy of water, with Z-matrix input and cc-pVTZ-RI auxilliary basis. |
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External potential calculation with one Ghost atom and one point charge at the same position. |
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Omega optimization for LRC functional wB97 on water |
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EOM-CCSD/cc-pVDZ on H2O2 with two excited states in each irrep |
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SCF with various combinations of pk/density-fitting, castup/no-castup, and spherical/cartesian settings. Demonstrates that puream setting is getting set by orbital basis for all df/castup parts of calc. Demonstrates that answer doesn’t depend on presence/absence of castup. Demonstrates (by comparison to castup2) that output file doesn’t depend on options (scf_type) being set global or local. This input uses local. |
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MP2/aug-cc-pvDZ many body energies of an arbitrary Helium complex, addressing 4-body formulas |
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RHF-B-CCD(T)/6-31G** H2O single-point energy (fzc, MO-basis \(\langle ab|cd \rangle\)) |
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DC-06 calculation for the He dimer. This performs a simultaneous update of the orbitals and cumulant, using DIIS extrapolation. Four-virtual integrals are handled in the AO Basis, using integrals stored on disk. |
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File retention, docc, socc, and bond distances specified explicitly. |
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Sample UHF/cc-pVDZ H2O computation on a doublet cation, using RHF/cc-pVDZ orbitals for the closed-shell neutral as a guess |
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DFT Functional Test |
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F-SAPT0/jun-cc-pvdz procedure for methane dimer |
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check that methods can act on single atom |
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DF-MP2 cc-pVDZ gradients for the H2O molecule. |
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RHF-CCSD(T) cc-pVQZ frozen-core energy of the BH molecule, with Cartesian input. After the computation, the checkpoint file is renamed, using the PSIO handler. |
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CCSD dipole with user-specified basis set |
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DF-SCF cc-pVDZ of benzene-hydronium ion, scanning the dissociation coordinate with Python’s built-in loop mechanism. The geometry is specified by a Z-matrix with dummy atoms, fixed parameters, updated parameters, and separate charge/multiplicity specifiers for each monomer. One-electron properties computed for dimer and one monomer. |
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6-31G(d) optimization of SF4 starting from linear bond angle that is not linear in the optimized structure but is in a symmetry plane of the molecule. |
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Check that C++ Molecule class and qcdb molecule class are reading molecule input strings identically |
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Cholesky decomposed OO-REMP/cc-pVDZ energy for the H2O molecule. |
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DCT calculation for the NH3+ radical using the ODC-12 and ODC-13 functionals. This performs both simultaneous and QC update of the orbitals and cumulant using DIIS extrapolation. Four-virtual integrals are first handled in the MO Basis for the first two energy computations. In the next computation ao_basis=disk algorithm is used, where the transformation of integrals for four-virtual case is avoided. |
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check mixing ECP and non-ECP orbital/fitting basis sets in a session |
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Transition-state optimizations of HOOH to both torsional transition states. |
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SOS-OMP3 cc-pVDZ geometry optimization for the H2O molecule. |
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Tests analytic CC2 gradients |
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DF-MP2 cc-pVDZ gradients for the H2O molecule. |
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RHF-CC2-LR/cc-pVDZ dynamic polarizabilities of HOF molecule. |
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checks that all SAPT physical components (elst, exch, indc, disp) and total IE are being computed correctly for SAPT2+3(CCD)dMP2/aug-cc-pvdz and all lesser methods thereof. |
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Test FNO-DF-CCSD(T) energy |
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6-31G** H2O Test RASSCF Energy Point will default to only singles and doubles in the active space |
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DF-CCSD cc-pVDZ gradient for the NH molecule. |
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UHF-CCSD(T)/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients |
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integral conventional unrestricted REMP/cc-pVDZ energies for the H2O+ molecule. results were independently verified against the initial wavels implementation |
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External potential calculation involving a TIP3P water and a QM water. Gradient on the external charges is compared to gradient on the QM atoms to validate the gradient on the charges. |
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Various basis set extrapolation tests |
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OMP2 cc-pVDZ energy for the NO molecule. |
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SCF STO-3G geometry optimzation, with Z-matrix input, by finite-differences |
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CC3(UHF)/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996) |
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comparison of DF-MP2 and DLPNO-MP2 with a cartesian basis set |
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DF-CCD cc-pVDZ energy for the H2O molecule. |
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Double-hybrid density functional B2PYLP. Reproduces portion of Table I in S. Grimme’s J. Chem. Phys 124 034108 (2006) paper defining the functional. |
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usapt example with empty beta |
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CCSD/sto-3g optical rotation calculation (length gauge only) at two frequencies on methyloxirane |
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DFT Functional Test for Range-Seperated Hybrids and Ghost atoms |
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6-31G H2O Test FCI Energy Point |
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OMP2.5 cc-pVDZ energy for the H2O molecule. |
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density fitted OO-REMP/cc-pVDZ engrad single points for the H2O+ molecule. |
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Test case for some of the PSI4 out-of-core codes. The code is given only 2.0 MB of memory, which is insufficient to hold either the A1 or B2 blocks of an ovvv quantity in-core, but is sufficient to hold at least two copies of an oovv quantity in-core. |
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UHF gradient for a one-electron system (no beta electrons). |
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CASSCF/6-31G** energy point |
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Single point gradient of 1-1B2 state of H2O with EOM-CCSD |
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SAPT0 aug-cc-pVDZ computation of the benzene-methane interaction energy, using the aug-pVDZ-JKFIT DF basis for SCF, the aug-cc-pVDZ-RI DF basis for SAPT0 induction and dispersion, and the aug-pVDZ-JKFIT DF basis for SAPT0 electrostatics and induction. This example uses frozen core as well as asyncronous I/O while forming the DF integrals and CPHF coefficients. |
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Mk-MRPT2 single point. \(^1A_1\) F2 state described using the Ms = 0 component of the singlet. Uses TCSCF singlet orbitals. |
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DF-CCSD(AT) cc-pVDZ energy for the H2O molecule. |
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Cholesky decomposed REMP/cc-pVDZ energies for the CH3 radical |
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SCF STO-3G geometry optimzation, with Z-matrix input |
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This checks that all energy methods can run with a minimal input and set symmetry. |
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CCSD Response for H2O2 |
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SCF cc-pVDZ geometry optimzation of ketene, starting from bent structure |
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DF-A-CCSD(T) cc-pVDZ energy for the NH molecule. |
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SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
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Example potential energy surface scan and CP-correction for Ne2 |
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H2 with tiny basis set, to test basis set parser’s handling of integers |
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DF-OMP3 cc-pVDZ gradients for the H2O molecule. |
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check SP basis Fortran exponent parsing |
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OMP2 cc-pVDZ energy for the H2O molecule. |
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Unrestricted DF-DCT ODC-12 gradient for O2 with cc-pVTZ/cc-pVTZ-RI standard/auxiliary basis set |
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DF-OMP3 cc-pVDZ energy for the H2O+ cation |
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run some BLAS benchmarks |
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H2O CISD/6-31G** Optimize Geometry by Energies |
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Test if the the guess read in the same basis converges. |
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td-camb3lyp with DiskDF and method/basis specification |
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RKS Linear Exchange Algorithm test for benzene |
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td-uhf test on triplet states of methylene (rpa) |
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EOM-CCSD/6-31g excited state transition data for water cation |
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td-wb97x singlet excitation energies of methylene (tda) |
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Single point energies of multiple excited states with EOM-CCSD |
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RHF CCSD(T) cc-pVDZ frozen-core energy of C4NH4 Anion |
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Check flavors of B3LYP (b3lyp3/b3lyp5) against other programs |
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Matches Table II a-CCSD(T)/cc-pVDZ H2O @ 2.5 * Re value from Crawford and Stanton, IJQC 98, 601-611 (1998). |
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SCF level shift on a UHF computation |
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SCF DZ finite difference frequencies by energies for C4NH4 |
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MP2 cc-pvDZ properties for Nitrogen oxide |
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This test case shows an example of running and analyzing a difference F-SAPT0/jun-cc-pvdz procedure for phenol dimer from the S22 database. |
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DCT calculation for the HF+ using DC-06 functional. This performs both two-step and simultaneous update of the orbitals and cumulant using DIIS extrapolation. Four-virtual integrals are first handled in the MO Basis for the first two energy computations. In the next two the ao_basis=disk algorithm is used, where the transformation of integrals for four-virtual case is avoided. The computation is then repeated using the DC-12 functional with the same algorithms. |
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Restricted DF-DCT ODC-12 energies with linearly dependent basis functions |
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EOM-CC2/cc-pVDZ on H2O2 with two excited states in each irrep |
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RHF/cc-pvdz-decontract HCl single-point energy Testing the in line -decontract option for basis sets |
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MP3 cc-pVDZ gradient for the NO radical |
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MBIS regression test catching ECPs |
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Test omega is setable updated wb97x_20,wb97x_03 to account for new BraggSlater radii |
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Optimization followed by frequencies H2O HF/cc-pVDZ |
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Test case for Binding Energy of C4H5N (Pyrrole) with CO2 using MP2/def2-TZVPP |
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meta-GGA gradients of water and ssh molecules reference gradients updated due to new BraggSlater radii |
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DC-06, DC-12, ODC-06 and ODC-12 calculation for the He dimer. This performs a simultaneous update of the orbitals and cumulant, using DIIS extrapolation. Four-virtual integrals are handled in the MO Basis. |
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Mk-MRCCSD(T) single point. \(^1A_1\) CH2 state described using the Ms = 0 component of the singlet. Uses RHF singlet orbitals. |
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UHF and ROHF Linear Exchange Algorithm test for benzyl cation |
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SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
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ROHF-EOM-CCSD/DZ on the lowest two states of each irrep in \(^{3}B_1\) CH2. |
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UHF->UHF stability analysis test for BH with cc-pVDZ Test direct SCF with and without symmetry, test PK without symmetry |
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Tests CAM gradients with and without XC pieces to narrow grid error |
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cc3: RHF-CCSD/6-31G** H2O geometry optimization and vibrational frequency analysis by finite-differences of gradients |
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Ne atom RASCI/cc-pVQZ Example of split-virtual CISD[TQ] from Sherrill and Schaefer, J. Phys. Chem. XXX This uses a “primary” virtual space 3s3p (RAS 2), a “secondary” virtual space 3d4s4p4d4f (RAS 3), and a “tertiary” virtual space consisting of the remaining virtuals. First, an initial CISD computation is run to get the natural orbitals; this allows a meaningful partitioning of the virtual orbitals into groups of different importance. Next, the RASCI is run. The split-virtual CISD[TQ] takes all singles and doubles, and all triples and quadruples with no more than 2 electrons in the secondary virtual subspace (RAS 3). If any electrons are present in the tertiary virtual subspace (RAS 4), then that excitation is only allowed if it is a single or double. |
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RHF aug-cc-pVQZ energy for the BH molecule, with Cartesian input. Various gradients for a strained helium dimer and water molecule |
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Generation of NBO file |
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Test LDA stability analysis against QChem. |
|
CCSD/cc-pVDZ optical rotation calculation (length gauge only) on Z-mat H2O2 |
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ROHF-CCSD(T) cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Cartesian input. |
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DF-CCSD(T) cc-pVDZ energy for the H2O molecule. |
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6-31G** H2O Test CISD Energy Point with subspace collapse |
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SCF DZ allene geometry optimization, with Cartesian input, first in c2v symmetry, then in Cs symmetry from a starting point with a non-linear central bond angle. |
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Example of state-averaged CASSCF for the C2 molecule |
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Tests OMP2 gradient in the presence of a dipole field |
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Sample HF/cc-pVDZ H2O computation all derivatives |
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RKS Density Matrix based-Integral Screening Test for benzene |
|
OMP2 cc-pVDZ gradient for the NO radical |
|
Test of SAD/Cast-up (mainly not dying due to file weirdness) |
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Intercalls among python wrappers- database, cbs, optimize, energy, etc. Though each call below functions individually, running them all in sequence or mixing up the sequence is aspirational at present. Also aspirational is using the intended types of gradients. |
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RHF-EOM-CC2/cc-pVDZ lowest two states of each symmetry of H2O. |
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SCF level shift on an RKS computation |
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SAPT(DFT) aug-cc-pVDZ computation for the water dimer interaction energy. |
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MP2.5 cc-pVDZ gradient for the NO radical |
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UHF-ODC-12 and RHF-ODC-12 single-point energy for H2O. This performs a simultaneous update of orbitals and cumulants, using DIIS extrapolation. Four-virtual integrals are handled in the AO basis, where integral transformation is avoided. In the next RHF-ODC-12 computation, AO_BASIS=NONE is used, where four-virtual integrals are transformed into MO basis. |
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OMP2 cc-pVDZ energy with ROHF initial guess orbitals for the NO radical |
|
SCF STO-3G finite-difference tests |
|
BH single points, checking that program can run multiple instances of DETCI in a single input, without an intervening clean() call |
|
Test SCF dipole derivatives against old Psi3 reference values |
|
DF-CCSD(T) cc-pVDZ gradient for the NH molecule. |
|
ROHF-CCSD/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients |
|
Convergence of many-body gradients of different BSSE schemes |
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SAPT calculation on bimolecular complex where monomers are unspecified so driver auto-fragments it. Basis set and auxiliary basis sets are assigned by atom type. |
|
many-body different levels of theory on each body of helium tetramer |
|
An example of using BLAS and LAPACK calls directly from the Psi input file, demonstrating matrix multiplication, eigendecomposition, Cholesky decomposition and LU decomposition. These operations are performed on vectors and matrices provided from the Psi library. |
|
OMP3 cc-pVDZ gradient for the NO radical |
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Test of SFX2C-1e on Water cc-pVDZ-DK. In this test the Dirac equation is solved in the uncontracted cc-pVDZ-DK basis. The reference numbers are from Lan Cheng’s implementation in Cfour |
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An example of using BLAS and LAPACK calls directly from the Psi input file, demonstrating |
|
A general test of the MintsHelper function |
|
MBIS calculation on H2O |
|
Test initial SCF guesses on FH and FH+ in cc-pVTZ basis |
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Test of all different algorithms and reference types for SCF, on singlet and triplet O2, using the cc-pVTZ basis set. |
|
Benzene Dimer DF-HF/cc-pVDZ |
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check that CC is returning the same values btwn CC*, FNOCC, and DFOCC modules |
|
SCS-OMP2 cc-pVDZ geometry optimization for the H2O molecule. |
|
DF-BP86-D2 cc-pVDZ frozen core gradient of S22 HCN updated ref gradient due to new BraggSlater radii |
|
He Dimer VV10 functional test. notes: DFT_VV10_B/C overwrites the NL_DISPERSION_PARAMETERS tuple updated ‘bench’ reference values for new BraggSlater radii. |
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comparison of DF-CCSD(T) and DLPNO-CCSD(T) In the limit of zero PNO cutoffs, DF and DLPNO should exactly match There should not be enough sparsity in water to affect the other parameters The reference DF-CCSD(T) values are stored and not rerun This is also a test of the completely in core DLPNO algorithm (hence memory is NOT toggled) |
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Symmetry tests for a range of molecules. This doesn’t actually compute any energies, but serves as an example of the many ways to specify geometries in Psi4. |
|
Tests DF-MP2 gradient in the presence of a dipole field |
|
Test SAD SCF guesses on noble gas atom |
|
Ne-Xe dimer MP2 energies with ECP, with electrons correlated then frozen. |
|
Various constrained energy minimizations of HOOH with cc-pvdz RHF. Cartesian-coordinate constrained optimizations of HOOH in internals. |
|
OMP3 cc-pCVDZ energy with B3LYP initial guess for the NO radical |
|
He2+ FCI/cc-pVDZ Transition Dipole Moment |
|
Example SAPT computation for ethene*ethine (i.e., ethylene*acetylene), test case 16 from the S22 database |
|
6-31G** H2O Test RASSCF Energy Point will default to only singles and doubles in the active space |
|
Superficial test of PubChem interface |
|
Test of the superposition of atomic densities (SAD) guess, using a highly distorted water geometry with a cc-pVDZ basis set. This is just a test of the code and the user need only specify guess=sad to the SCF module’s (or global) options in order to use a SAD guess. The test is first performed in C2v symmetry, and then in C1. |
|
RHF STO-3G (Cartesian) and cc-pVDZ (spherical) water Hessian test, against Psi3 reference values. |
|
Mk-MRCCSD(T) single point. \(^1A_1\) CH2 state described using the Ms = 0 component of the singlet. Uses RHF singlet orbitals. |
|
Restricted DF-DCT ODC-12 gradient for ethylene with cc-pVDZ/cc-pVDZ-RI standard/auxiliary basis set |
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Various constrained energy minimizations of HOOH with cc-pvdz RHF. Cartesian-coordinate constrained optimizations of HOOH in Cartesians. |
|
Scan fractional occupation of electrons updated values due to new BraggSlater radii |
|
DF-OMP3 cc-pVDZ energy for the H2O molecule. |
|
wB97X-D cc-pVDZ gradient of S22 HCN update df/pk_ref values due to new BraggSlater radii |
|
UHF STO-3G (Cartesian) and cc-pVDZ (spherical) water Hessian test, against Psi3 reference values. This test should match RHF values exactly |
|
HF/cc-pVDZ many body energies of an arbitrary noble gas trimer complex Size vs cost tradeoff is rough here |
|
DC-06 calculation for the He dimer. This performs a two-step update of the orbitals and cumulant, using DIIS extrapolation. Four-virtual integrals are handled in the MO Basis. |
|
SCF STO-3G finite-differences frequencies from gradients for H2O |
|
sapt example with orbital freezing with alkali metal and dMP2 |
|
SCF STO-3G finite-difference frequencies from energies for H2O |
|
6-31G(d) optimization of SF4 starting from linear bond angle that is not linear in the optimized structure but is in a symmetry plane of the molecule. |
|
SCF/cc-pVDZ optimization example with frozen cartesian |
|
HF and DFT variants single-points on zmat methane, mostly to test that PSI variables are set and computed correctly. Now also testing that CSX harvesting PSI variables correctly update ref_dft_2e/xc due to new BraggSlater radii |
|
CC3(ROHF)/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996) |
|
6-31G H2O Test for coverage |
|
SCF/sto-3g optimization with a hessian every step |
|
Carbon/UHF Fractionally-Occupied SCF Test Case |
|
UHF-CCSD(T) cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Z-matrix input. |
|
SCF with various combinations of pk/density-fitting, castup/no-castup, and spherical/cartesian settings. Demonstrates that puream setting is getting set by orbital basis for all df/castup parts of calc. Demonstrates that answer doesn’t depend on presence/absence of castup. Demonstrates (by comparison to castup3) that output file doesn’t depend on options (scf_type) being set global or local. This input uses global. |
|
Density fitted MP2 energy of H2, using density fitted reference and automatic looping over cc-pVDZ and cc-pVTZ basis sets. Results are tabulated using the built in table functions by using the default options and by specifiying the format. |
|
Similar to mints2, but using the BSE to specify the basis sets |
|
LCCD cc-pVDZ gradient for the H2O molecule. |
|
External potential calculation involving a TIP3P water and a QM water. Pure-am sentinel variant (cc-pVDZ that includes d-functions) of embpot1. |
|
DF-CCDL cc-pVDZ energy for the H2O molecule. |
|
6-31G** H2O CCSD optimization by energies, with Z-Matrix input |
