Input File |
Description |
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6-31G** H2O CCSD optimization by energies, with Z-Matrix input |
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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-MP2 cc-pVDZ frozen core gradient of benzene, computed at the DF-SCF cc-pVDZ geometry |
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OMP3 cc-pVDZ gradient for the H2O molecule. |
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Superficial test of PubChem interface |
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CC3(ROHF)/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996) |
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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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SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
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EOM-CCSD/cc-pVDZ on H2O2 with two excited states in each irrep |
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td-wb97x singlet excitation energies of methylene (tda) |
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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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MOM excitation from LUMO HOMO+3 |
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Spin-restricted DC-06 counterpart of dct1. |
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Similar to mints2, but using the BSE to specify the basis sets |
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Test case for Binding Energy of C4H5N (Pyrrole) with CO2 using MP2/def2-TZVPP |
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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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CI/MCSCF cc-pvDZ properties for Potassium nitrate (rocket fuel!) |
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Test that Python Molecule class processes geometry like psi4 Molecule class. |
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CCSD/sto-3g optical rotation calculation (both gauges) at two frequencies on methyloxirane |
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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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SCF cc-pVDZ geometry optimzation of ketene, starting from bent structure |
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SAPT0 aug-cc-pVTZ computation of the charge transfer energy of the water dimer. |
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density fitted REMP/cc-pVDZ energies for the CO2 molecule. |
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DFT (LDA/GGA) test of custom implementations in: gga_superfuncs.py |
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An example of using BLAS and LAPACK calls directly from the Psi input file, demonstrating |
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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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run some BLAS benchmarks |
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Tests all grid pruning options available and screening of small weights. Check against grid size. |
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DFT JK on-disk test |
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DFT Functional Test for Range-Seperated Hybrids and Ghost atoms |
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DF-CCSD(T) cc-pVDZ energy for the H2O molecule. |
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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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force occupations in scf |
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Test of SAD/Cast-up (mainly not dying due to file weirdness) |
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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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OMP2.5 cc-pVDZ energy for the H2O molecule. |
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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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BH-H2+ FCI/cc-pVDZ Transition Dipole Moment |
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SAPT0 with S^inf exch-disp20 |
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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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MP2 cc-pvDZ properties for Nitrogen oxide |
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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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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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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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OMP3 cc-pVDZ gradient for the NO radical |
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Quick test of external potential in F-SAPT (see fsapt1 for a real example) |
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Carbon/UHF Fractionally-Occupied SCF Test Case |
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TD-HF test variable access |
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sapt example with orbital freezing with alkali metal and dMP2 |
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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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B3LYP cc-pVDZ geometry optimzation of phenylacetylene, starting from not quite linear structure updated reference due to new BraggSlater radii |
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td-camb3lyp with DiskDF and method/basis specification |
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Compute the dipole, quadrupole, and traceless quadrupoles for water. |
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Test LDA stability analysis against QChem. |
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OMP2 cc-pVDZ gradient for the NO radical |
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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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Tests the Psi4 SF-SAPT code |
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SCF STO-3G finite-difference tests |
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Water-Argon complex with ECP present; check of energies and forces. |
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usapt example with empty beta due to frozen core |
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EOM-CC3(ROHF) on CH radical with user-specified basis and properties for particular root |
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Single point energies of multiple excited states with EOM-CCSD |
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LCCD cc-pVDZ gradient for the H2O molecule. |
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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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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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RI-SCF cc-pVTZ energy of water, with Z-matrix input and cc-pVTZ-RI auxilliary basis. |
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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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Tests SAPT0-D corrections, with a variety of damping functions/parameters |
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MBIS calculation on H2O |
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Extrapolated water energies - conventional integrals version |
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wB97X-D cc-pVDZ gradient of S22 HCN update df/pk_ref values due to new BraggSlater radii |
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RHF cc-pVQZ energy for the BH molecule, with Cartesian input. |
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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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sapt0 of charged system in ECP basis set |
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DFT Functional Smoke Test |
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DF-A-CCSD(T) cc-pVDZ energy for the NH molecule. |
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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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CASSCF/6-31G** energy point |
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Second-order SCF convergnece: Benzene |
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EOM-CCSD/6-31g excited state transition data for water with two excited states per irrep |
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Frozen-core CCSD(ROHF)/cc-pVDZ on CN radical with disk-based AO algorithm |
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Water-Argon complex with ECP present; check of RHF Hessian |
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Optimization followed by frequencies H2O HF/cc-pVDZ |
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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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CASSCF/6-31G** energy point |
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CONV SCF 6-31G analytical vs finite-difference tests Tests UHF hessian code for Ca != Cb |
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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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RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = both, omega = (589 355 nm) |
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OMP3 cc-pVDZ energy for the H2O molecule |
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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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Test if the the guess read in the same basis converges. |
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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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MP2 cc-pVDZ gradient for the H2O molecule. |
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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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ROHF-CCSD(T) cc-pVDZ energy for the \(^2\Sigma^+\) state of the CN radical, with Z-matrix input. |
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FSAPT with external charge on trimer |
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UHF Dipole Polarizability Test |
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Test initial SCF guesses on FH and FH+ in cc-pVTZ basis |
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F-SAPT0/jun-cc-pvdz procedure for methane dimer |
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6-31G H2O Test FCI Energy Point |
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OLCCD cc-pVDZ freqs for C2H2 |
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DF-CCDL cc-pVDZ energy for the H2O molecule. |
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reproduces dipole moments in J.F. Stanton’s “biorthogonal” JCP paper |
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DSD-PBEP86 S22 Ammonia test |
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ROHF-CCSD cc-pVDZ energy for the \(^2\Sigma^+\) state of the CN radical |
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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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CASSCF/6-31G** energy point. Check energy with frozen core/virtual orbs. after semicanonicalization. |
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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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Tests SAPT0-D corrections, with a variety of damping functions/parameters |
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MP2.5 cc-pVDZ gradient for the NO radical |
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OMP2 cc-pVDZ energy for the H2O molecule. |
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cc-pvdz H2O Test coupled-pair CISD against DETCI CISD |
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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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CASSCF/6-31G** energy point |
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All-electron MP2 6-31G** geometry optimization of water |
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RASCI/6-31G** H2O Energy Point |
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EOM-CCSD/6-31g excited state transition data for water cation |
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Compute the dipole polarizability for water with custom basis set. |
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MP2 with a PBE0 reference computation |
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DFT Functional Test |
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OMP2 cc-pVDZ energy with ROHF initial guess orbitals for the NO radical |
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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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check distributed driver is correctly passing function kwargs |
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apply linear fragmentation algorithm to a water cluster |
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Test omega is setable updated wb97x_20,wb97x_03 to account for new BraggSlater radii |
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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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routing check on lccd, lccsd, cepa(0). |
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Tests SCF gradient in the presence of a dipole field |
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CASSCF/6-31G** energy point |
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DF-OMP3 cc-pVDZ gradients for the H2O molecule. |
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RHF-CC2-LR/cc-pVDZ static polarizabilities of HOF molecule. |
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DF-CCSD cc-pVDZ gradient for the NH 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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DCT calculation for the triplet O2 using ODC-06 and ODC-12 functionals. Only simultaneous algorithm is tested. |
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EOM-CC2/cc-pVDZ on H2O2 with two excited states in each irrep |
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Fractional occupation with symmetry |
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OMP2 cc-pVDZ energy for the NO molecule. |
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F-SAPT0/jun-cc-pvdz procedure for methane dimer |
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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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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. |
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analog of fsapt-ext-abc with molecule and external potentials in Bohr |
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OLCCD cc-pVDZ energy with B3LYP initial guess for the NO radical |
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6-31G** H2O Test CISD Energy Point |
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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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Compute the IRC for HCN <-> NCH interconversion at the RHF/DZP level of theory. |
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td-camb3lyp with DiskDF and method/basis specification |
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ROHF frontier orbitals of CH2(s) and CH2(t). |
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Kr–Kr nocp energies with all-electron basis set to check frozen core |
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Various constrained energy minimizations of HOOH with cc-pvdz RHF. Cartesian-coordinate constrained optimizations of HOOH in internals. |
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RHF-CC2-LR/cc-pVDZ dynamic polarizabilities of HOF molecule. |
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Benzene Dimer Out-of-Core HF/cc-pVDZ |
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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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SCF STO-3G finite-difference frequencies from energies for H2O |
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Cholesky filter a complete basis |
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Test computing values of basis functions (puream and non-puream) at points |
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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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6-31G** H2O+ Test CISD Energy Point |
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SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
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check that CC is returning the same values btwn CC*, FNOCC, and DFOCC modules |
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This checks that all energy methods can run with a minimal input and set symmetry. |
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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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CCSD/cc-pVDZ optical rotation calculation (both gauges) on Cartesian H2O2 |
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Check that basis sets can be input with explicit angular momentum format |
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DFT custom functional test |
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RHF-CCSD/cc-pVDZ energy of H2O partitioned into pair energy contributions. |
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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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H2 with tiny basis set, to test basis set parser’s handling of integers |
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Sample UHF/6-31G** CH2 computation |
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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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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 |
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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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RHF Linear Exchange Algorithm test for water |
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MBIS calculation on OH- (Expanded Arrays) |
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RHF Density Matrix based-Integral Screening Test for water |
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OLCCD cc-pVDZ energy with ROHF initial guess for the NO radical |
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SCF cc-pVTZ geometry optimzation, with Z-matrix input |
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OMP2 cc-pVDZ energy for the H2O molecule. |
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DF-OMP3 cc-pVDZ gradients for the H2O+ cation. |
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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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OLCCD 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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SCF DZ allene geometry optimzation, with Cartesian input |
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SCF DZ finite difference frequencies by energies for C4NH4 |
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CCSD Response for H2O2 |
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UHF-CCSD(T)/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients |
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RHF CCSD(T) cc-pVDZ frozen-core energy of C4NH4 Anion |
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DF-OMP3 cc-pVDZ energy for the H2O molecule. |
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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. |
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many-body different levels of theory on each body of helium tetramer |
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Check that C++ Molecule class and qcdb molecule class are reading molecule input strings identically |
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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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Example of state-averaged CASSCF for the C2 molecule |
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comparison of DF-MP2 and DLPNO-MP2 with a CBS extrapolation |
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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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DF-OMP2.5 cc-pVDZ energy for the H2O molecule. |
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DF-OMP2.5 cc-pVDZ energy for the H2O+ cation |
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Lithium test for coverage |
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FSAPT with external charge on dimer |
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OMP2 cc-pVDZ gradient 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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check mixing ECP and non-ECP orbital/fitting basis sets in a session |
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MP2/aug-cc-pvDZ many body energies of an arbitrary Helium complex, addressing 4-body formulas |
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Single point gradient of 1-1B2 state of H2O with EOM-CCSD |
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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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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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A general test of the MintsHelper function |
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Cholesky decomposed REMP/cc-pVDZ energies for the CO2 molecule. |
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ADIIS test case, from 10.1063/1.3304922 |
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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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DF-BP86-D2 cc-pVDZ frozen core gradient of S22 HCN updated ref gradient due to new BraggSlater radii |
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Spectroscopic constants of H2, and the full ci cc-pVTZ level of theory |
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MBIS calculation on ZnO |
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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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Various extrapolated optimization methods for the H2 molecule |
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DF-CCSD(T) cc-pVDZ gradients for the H2O molecule. |
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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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OMP2 cc-pVDZ energy for the H2O molecule. |
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TCSCF cc-pVDZ energy of asymmetrically displaced ozone, with Z-matrix input. |
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DFT (hybrids) test of implementations in: hybrid_superfuncs.py |
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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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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. |
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Single point gradient of 1-2B1 state of H2O+ with EOM-CCSD |
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optimization with method defined via cbs |
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RHF-CCSD-LR/cc-pVDZ static polarizability of HOF |
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DF-CCD cc-pVDZ energy for the H2O molecule. |
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OMP2 cc-pVDZ energy for the NO molecule. |
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LCCD cc-pVDZ gradient for the NO radical |
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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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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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Transition-state optimizations of HOOH to both torsional transition states. |
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incremental Cholesky filtered SCF |
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td-uhf test on triplet states of methylene (tda), wfn passing |
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integral conventional OO-REMP/cc-pVDZ engrad single points for the H2O 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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OMP3 cc-pCVDZ energy with ROHF initial guess for the NO radical |
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ROHF-CCSD/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients |
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SOS-OMP2 cc-pVDZ geometry optimization for the H2O molecule. |
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MP3 cc-pVDZ gradient 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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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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MBIS calculation on NaCl |
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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. |
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Convergence of many-body gradients of different BSSE schemes |
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SCF/sto-3g optimization with a hessian every step |
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Computation of VMFC-corrected HF dimer Hessian |
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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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UHF and ROHF Linear Exchange Algorithm test for benzyl cation |
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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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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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Test fnocc with linear dependencies |
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6-31G** H2O Test CISD Energy Point with subspace collapse |
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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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DF-OMP2 cc-pVDZ gradients for the H2O molecule. |
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DF-MP2 cc-pVDZ gradients for the H2O molecule. |
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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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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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Analytic vs. finite difference DF-SCF frequency test for water. |
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Various constrained energy minimizations of HOOH with cc-pvdz RHF. Cartesian-coordinate constrained optimizations of HOOH in Cartesians. |
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Restricted DF-DCT ODC-12 energies with linearly dependent basis functions |
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cc-pvdz H2O Test ACPF Energy/Properties |
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RKS Linear Exchange Algorithm test for benzene |
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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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DF-OMP3 cc-pVDZ energy for the H2O+ cation |
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Extrapolated water energies - density-fitted version |
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SCF STO-3G geometry optimzation, with Z-matrix input |
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Test G2 method for H2O |
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Sample HF/cc-pVDZ H2O computation |
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density fitted OO-REMP/cc-pVDZ engrad single points for the H2O+ molecule. |
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OLCCD cc-pVDZ gradient for the NO radical |
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cc-pvdz H2O Test CEPA(1) Energy |
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SCF STO-3G finite-differences frequencies from gradients for H2O |
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SAPT(DFT) aug-cc-pVDZ computation for the water dimer interaction energy. |
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SCF level shift on an RKS computation |
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apply linear fragmentation algorithm to a water cluster |
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td-wb97x excitation energies of singlet states of h2o, wfn passing |
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CCSD dipole with user-specified basis set |
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Triple and Singlet Oxygen energy SOSCF, also tests non-symmetric density matrices |
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UFH and B3LYP cc-pVQZ properties for the CH2 molecule. |
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OMP2 cc-pVDZ energy for the NO radical |
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Cholesky decomposed REMP/cc-pVDZ energies for the CH3 radical |
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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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CCSD/cc-pVDZ optical rotation calculation (length gauge only) on Z-mat H2O2 |
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RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = both, omega = (589 355 nm) |
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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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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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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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Tests OMP2 gradient in the presence of a dipole field |
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File retention, docc, socc, and bond distances specified explicitly. |
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OMP2.5 cc-pVDZ gradient for the NO radical |
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Test FNO-DF-CCSD(T) energy |
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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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Computation of CP-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
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Check flavors of B3LYP (b3lyp3/b3lyp5) against other programs |
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RHF orbitals and density for water. |
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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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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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Accesses basis sets, databases, plugins, and executables in non-install locations |
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DF-MP2 cc-pVDZ gradients for the H2O molecule. |
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Tests RHF CCSD(T)gradients |
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check SP basis Fortran exponent parsing |
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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. |
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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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MP2 cc-pVDZ gradient for the NO radical |
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Test if the the guess read in the same basis converges. |
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CC2(UHF)/cc-pVDZ energy of H2O+. |
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External potential calculation with one Ghost atom and one point charge at the same position. |
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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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td-uhf test on triplet states of methylene (rpa) |
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ROHF-EOM-CCSD/DZ analytic gradient lowest \(^{2}A_1\) excited state of H2O+ (B1 excitation) |
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Various gradients for a strained helium dimer and water molecule |
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6-31G** H2O+ Test CISD Energy Point |
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check all variety of options parsing |
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DF-CCSD cc-pVDZ gradients for the H2O molecule. |
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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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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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wB97X-D test for a large UKS molecule update ref gradient due to new BraggSlater radii |
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mtd/basis syntax examples |
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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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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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comparison of DF-MP2 and DLPNO-MP2 |
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Test FNO-QCISD(T) computation |
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DFT Functional Test |
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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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Restricted DF-DCT ODC-12 gradient for ethylene with cc-pVDZ/cc-pVDZ-RI standard/auxiliary basis set |
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RHF STO-3G (Cartesian) and cc-pVDZ (spherical) water Hessian test, against Psi3 reference values. |
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DF-CCSD cc-pVDZ energy for the H2O molecule. |
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OMP3 cc-pCVDZ energy with B3LYP initial guess for the NO radical |
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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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Numpy interface testing |
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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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OMP2.5 cc-pVDZ gradient for the H2O molecule. |
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UHF STO-3G (Cartesian) and cc-pVDZ (spherical) water Hessian test, against Psi3 reference values. This test should match RHF values exactly |
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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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6-31G H2O Test FCI Energy Point |
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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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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 6-31G** all-electron optimization of the H2O molecule |
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Generation of NBO file |
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DF-MP2 frequency by difference of energies for H2O |
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Electrostatic potential and electric field evaluated on a grid around water. |
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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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Tests CAM gradients with and without XC pieces to narrow grid error |
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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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Test QCISD(T) for H2O/cc-pvdz Energy |
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OLCCD cc-pVDZ gradient for the H2O molecule. |
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check that methods can act on single atom |
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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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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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OMP2.5 cc-pVDZ energy for the H2O molecule. |
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The multiple guesses for DCT amplitudes for ODC-12. |
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check nonphysical masses possible |
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conventional and density-fitting mp2 test of mp2 itself and setting scs-mp2 |
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EDIIS test case from 10.1063/1.1470195 |
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H2O CISD/6-31G** Optimize Geometry by Energies |
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SCF cc-pVDZ geometry optimzation, with Z-matrix input |
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EOM-CC3(UHF) on CH radical with user-specified basis and properties for particular root |
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Test FNO-DF-CCSD(T) energy |
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Sample HF/cc-pVDZ H2O computation all derivatives |
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Test SAD SCF guesses on noble gas atom |
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usapt example with empty beta |
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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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RHF-EOM-CC2/cc-pVDZ lowest two states of each symmetry of H2O. |
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OMP2 cc-pVDZ energy for the H2O molecule. |
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UHF-CCSD/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients |
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Tests RHF CCSD(T)gradients |
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ZAPT(n)/6-31G NH2 Energy Point, with n=2-25 |
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Extrapolated water energies |
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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. |
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SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
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test roundtrip-ness of dict repr for psi4.core.Molecule and qcdb.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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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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Various constrained energy minimizations of HOOH with cc-pvdz RHF Internal-coordinate constraints in internal-coordinate optimizations. |
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Tests analytic CC2 gradients |
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SCS-OMP2 cc-pVDZ geometry optimization for the H2O molecule. |
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CC2(RHF)/cc-pVDZ energy of H2O. |
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Single point energies of multiple excited states with EOM-CCSD |
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RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = length, omega = (589 355 nm) |
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Benzene Dimer DF-HF/cc-pVDZ |
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SCF level shift on an ROHF computation |
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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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SCF DZ finite difference frequencies by gradients for C4NH4 |
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SCF level shift on a UHF computation |
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Example potential energy surface scan and CP-correction for Ne2 |
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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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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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Example SAPT computation for ethene*ethine (i.e., ethylene*acetylene), test case 16 from the S22 database |
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ROHF-EOM-CCSD/DZ analytic gradient lowest \(^{2}B_1\) state of H2O+ (A1 excitation) |
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Compute three IP and 2 EA’s for the PH3 molecule |
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CCSD/sto-3g optical rotation calculation (length gauge only) at two frequencies on methyloxirane |
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DF-MP2 frequency by difference of energies for H2O |
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CCSD/cc-pVDZ dipole polarizability at two frequencies |
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6-31G H2O Test FCI Energy Point |
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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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SCS-OMP3 cc-pVDZ geometry optimization for the H2O molecule. |
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Frozen-core CCSD(T)/cc-pVDZ on C4H4N anion with disk ao algorithm |
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Cholesky decomposed OO-REMP/cc-pVDZ energy for the H2O molecule. |
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Test SCF dipole derivatives against old Psi3 reference values |
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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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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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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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DF-MP2 cc-pVDZ gradient for the NO molecule. |
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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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MP2.5 cc-pVDZ gradient for the H2O molecule. |
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SCF level shift on a CUHF computation |
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BH single points, checking that program can run multiple instances of DETCI in a single input, without an intervening clean() call |
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Compute three IP and 2 EA’s for the PH3 molecule |
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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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test FCIDUMP functionality for rhf/uhf |
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Multilevel computation of water trimer energy (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
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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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Scan fractional occupation of electrons updated values due to new BraggSlater radii |
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meta-GGA gradients of water and ssh molecules reference gradients updated due to new BraggSlater radii |
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Test SFX2C-1e with a static electric field on He aug-cc-pVTZ |
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MBIS calculation on H2O |
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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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MP3 cc-pVDZ gradient for the H2O molecule. |
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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 castup3) that output file doesn’t depend on options (scf_type) being set global or local. This input uses global. |
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CC3(UHF)/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996) |
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Test individual integral objects for correctness. |
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density fitted OO-REMP/cc-pVDZ engrad single points for the H2O+ molecule. |
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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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Compute the IRC for HOOH torsional rotation at the RHF/DZP level of theory. |
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DF-OMP2.5 cc-pVDZ gradients for the H2O+ cation. |
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MOM excitation from LUMO HOMO+4 |
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DF-CCSD(T) cc-pVDZ gradient for the NH molecule. |
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SOS-OMP3 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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DFT Functional Test all values update for new BraggSlater radii |
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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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DF-OMP2.5 cc-pVDZ gradients for the H2O molecule. |
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6-31G H2O Test for coverage |
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RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = length, omega= (589 355 nm) |
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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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SCF/cc-pVDZ optimization example with frozen cartesian |
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Extrapolated water energies |
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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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UHF gradient for a one-electron system (no beta electrons). |
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SAPT0 aug-cc-pVDZ computation of the water-water interaction energy, using the three SAPT codes. |
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comparison of DF-MP2 and DLPNO-MP2 with a cartesian basis set |
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6-31G** H2O+ Test CISD Energy Point |
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HF/cc-pVDZ many body energies of an arbitrary noble gas trimer complex Size vs cost tradeoff is rough here |
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DF-CCSDL cc-pVDZ energy for the H2O molecule. |
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EOM-CC3/cc-pVTZ on H2O |
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Tests CCENERGY’s CCSD gradient in the presence of a dipole field |
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Various gradients for a strained helium dimer and water molecule |
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Test Gibbs free energies at 298 K of N2, H2O, and CH4. |
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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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DF-CCSD(AT) cc-pVDZ energy for the H2O molecule. |
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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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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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test scf castup with custom basis sets |
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RHF 6-31G** energy of water, using the MCSCF module and Z-matrix input. |
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Optimize H2O HF/cc-pVDZ |
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CC3/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996) |
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Single point gradient of 1-2B2 state of H2O+ with EOM-CCSD |
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Tests RHF/ROHF/UHF SCF gradients |
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6-31G** H2O Test CISD Energy Point |
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6-31G H2O Test FCI Energy Point |
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density fitted OO-REMP/cc-pVDZ engrad single points for the H2O molecule. |
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RHF orbitals and density for water. |
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Ne-Xe dimer MP2 energies with ECP, with electrons correlated then frozen. |
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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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density fitted REMP/cc-pVDZ energies for the CH3 radical |
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A range-seperated gradient for SO2 to test disk algorithms by explicitly setting low memory |
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Various DCT analytic gradients for the O2 molecule with 6-31G basis set |
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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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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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RHF STO-3G dipole moment computation, performed by applying a finite electric field and numerical differentiation. |
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Water-Argon complex with ECP present; check of UHF Hessian |
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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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Extrapolated energies with delta correction |
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CASSCF/6-31G** energy point |
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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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DF-CCSD cc-pVDZ gradients for the H2O molecule. |
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Test parsed and exotic calls to energy() like zapt4, mp2.5, and cisd are working |
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Omega optimization for LRC functional wB97 on water |
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SCF STO-3G geometry optimzation, with Z-matrix input, by finite-differences |
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He2+ FCI/cc-pVDZ Transition Dipole Moment |
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Tests DF-MP2 gradient in the presence of a dipole field |
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This checks that all energy methods can run with a minimal input and set symmetry. |
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RKS Density Matrix based-Integral Screening Test for benzene |
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CASSCF/6-31G** energy point |
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DF-CCSD(T) cc-pVDZ energy for the NH molecule. |
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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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Frequencies for H2O B3LYP/6-31G* at optimized geometry |
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Gradient regularized asymptotic correction (GRAC) test. |
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OMP2 cc-pVDZ energy for the NO molecule. |