Input File |
Description |
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Accesses basis sets, databases, plugins, and executables in non-install locations |
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ROHF-CCSD/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients |
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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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OMP3 cc-pCVDZ energy with ROHF initial guess for the NO radical |
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SCF STO-3G finite-difference tests |
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CC2(RHF)/cc-pVDZ energy of H2O. |
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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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SCF STO-3G finite-differences frequencies from gradients for H2O |
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Triple and Singlet Oxygen energy SOSCF, also tests non-symmetric density matrices |
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MP2.5 cc-pVDZ gradient for the H2O molecule. |
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RHF CCSD(T) cc-pVDZ frozen-core energy of C4NH4 Anion |
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td-wb97x excitation energies of singlet states of h2o, wfn passing |
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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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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/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996) |
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Compute the dipole polarizability for water with custom basis set. |
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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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MP2/aug-cc-pvDZ many body energies of an arbitrary Helium complex, addressing 4-body formulas |
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density fitted REMP/cc-pVDZ energies for the CH3 radical |
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OMP2 cc-pVDZ energy for the H2O molecule. |
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ZAPT(n)/6-31G NH2 Energy Point, with n=2-25 |
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Test initial SCF guesses on FH and FH+ in cc-pVTZ basis |
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Test case for Binding Energy of C4H5N (Pyrrole) with CO2 using MP2/def2-TZVPP |
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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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ROHF-EOM-CCSD/DZ on the lowest two states of each irrep in \(^{3}B_1\) CH2. |
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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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td-camb3lyp with DiskDF and method/basis specification |
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This checks that all energy methods can run with a minimal input and set symmetry. |
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OMP2.5 cc-pVDZ energy for the H2O molecule. |
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analog of fsapt-ext-abc with molecule and external potentials in Bohr |
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DF-CCSDL cc-pVDZ energy for the H2O molecule. |
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CASSCF/6-31G** energy point |
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6-31G** H2O+ Test CISD Energy Point |
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SCF level shift on an ROHF computation |
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CONV SCF 6-31G analytical vs finite-difference tests Tests UHF hessian code for Ca != Cb |
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Test parsed and exotic calls to energy() like zapt4, mp2.5, and cisd are working |
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UHF Dipole Polarizability Test |
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Sample HF/cc-pVDZ H2O computation all derivatives |
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Test that Python Molecule class processes geometry like psi4 Molecule class. |
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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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DF-CCSD(AT) cc-pVDZ energy for the H2O molecule. |
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Lithium test for coverage |
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td-uhf test on triplet states of methylene (tda), wfn passing |
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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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mtd/basis syntax examples |
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CASSCF/6-31G** energy point |
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DF SCF 6-31G UHFl vs RHF test Tests DF UHF hessian code for Ca = Cb |
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Tests all grid pruning options available and screening of small weights. Check against grid size. |
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DFT (hybrids) test of implementations in: hybrid_superfuncs.py |
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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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This is a shorter version if isapt1 - does not do cube plots. See isapt1 for full details |
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optimization with method defined via cbs |
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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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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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6-31G H2O Test FCI Energy Point |
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Extrapolated water energies - density-fitted version |
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Convergence of many-body gradients of different BSSE schemes |
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6-31G** H2O CCSD optimization by energies, with Z-Matrix input |
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Optimize H2O HF/cc-pVDZ |
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td-wb97x singlet excitation energies of methylene (tda) |
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Multilevel computation of water trimer energy (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
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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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td-camb3lyp with DiskDF and method/basis specification |
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DF-CCSD cc-pVDZ gradient for the NH molecule. |
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RHF orbitals and density for water. |
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DFT Functional Smoke Test |
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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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Water-Argon complex with ECP present; check of energies and forces. |
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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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DF-BP86-D2 cc-pVDZ frozen core gradient of S22 HCN updated ref gradient due to new BraggSlater radii |
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6-31G H2O Test FCI Energy Point |
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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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SCF level shift on a UHF computation |
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RKS Linear Exchange Algorithm test for benzene |
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Single point gradient of 1-2B1 state of H2O+ with EOM-CCSD |
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Compute the IRC for HCN <-> NCH interconversion at the RHF/DZP level of theory. |
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A range-seperated gradient for SO2 to test disk algorithms by explicitly setting low memory |
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Single point gradient of 1-2B2 state of H2O+ with EOM-CCSD |
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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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sapt example with orbital freezing with alkali metal and dMP2 |
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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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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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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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DSD-PBEP86 S22 Ammonia test |
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RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = both, omega = (589 355 nm) |
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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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OMP3 cc-pVDZ gradient for the H2O molecule. |
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Extrapolated energies with delta correction |
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OMP2 cc-pVDZ energy for the H2O molecule. |
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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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ROHF-CCSD cc-pVDZ energy for the \(^2\Sigma^+\) state of the CN radical |
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DF-MP2 frequency by difference of energies for H2O |
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RHF-CCSD 6-31G** all-electron optimization of the H2O molecule |
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OMP3 cc-pVDZ gradient for the NO radical |
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OMP2 cc-pVDZ energy for the NO molecule. |
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SCF DZ finite difference frequencies by energies for C4NH4 |
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Restricted DF-DCT ODC-12 energies with linearly dependent basis functions |
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SCF/cc-pVDZ optimization example with frozen cartesian |
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RHF cc-pVQZ energy for the BH molecule, with Cartesian input. |
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check SP basis Fortran exponent parsing |
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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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6-31G H2O Test for coverage |
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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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Check that C++ Molecule class and qcdb molecule class are reading molecule input strings identically |
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OLCCD cc-pVDZ gradient for the NO radical |
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usapt example with empty beta due to frozen core |
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DFT Functional Test for Range-Seperated Hybrids and Ghost atoms |
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check that CC is returning the same values btwn CC*, FNOCC, and DFOCC modules |
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EOM-CC3(ROHF) on CH radical with user-specified basis and properties for particular root |
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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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SOS-OMP3 cc-pVDZ geometry optimization for the H2O molecule. |
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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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SCF STO-3G finite-difference frequencies from energies for H2O |
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Extrapolated water energies |
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DF-OMP3 cc-pVDZ energy for the H2O+ cation |
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density fitted REMP/cc-pVDZ energies for the CO2 molecule. |
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6-31G H2O Test FCI Energy Point |
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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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Compute the IRC for HOOH torsional rotation at the RHF/DZP level of theory. |
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CCSD/cc-pVDZ dipole polarizability at two frequencies |
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Various gradients for a strained helium dimer and water molecule |
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RHF Linear Exchange Algorithm test for water |
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Test LDA stability analysis against QChem. |
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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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6-31G** H2O Test CISD Energy Point with subspace collapse |
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Triple and Singlet Oxygen energy SOSCF, also tests non-symmetric density matrices |
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External potential calculation with one Ghost atom and one point charge at the same position. |
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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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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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RHF-CCSD-LR/cc-pVDZ static polarizability of HOF |
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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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Extrapolated water energies - conventional integrals version |
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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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Computation of NoCP-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
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Compute the dipole, quadrupole, and traceless quadrupoles for water. |
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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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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 STO-3G geometry optimzation, with Z-matrix input, by finite-differences |
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RHF STO-3G (Cartesian) and cc-pVDZ (spherical) water Hessian test, against Psi3 reference values. |
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OLCCD cc-pVDZ gradient for the H2O molecule. |
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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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EOM-CCSD/6-31g excited state transition data for water with two excited states per irrep |
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EOM-CC2/cc-pVDZ on H2O2 with two excited states in each irrep |
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DFT Functional Test |
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Tests RHF/ROHF/UHF SCF gradients |
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Test if the the guess read in the same basis converges. |
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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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td-uhf test on triplet states of methylene (rpa) |
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MBIS calculation on NaCl |
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Example potential energy surface scan and CP-correction for Ne2 |
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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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Test Gibbs free energies at 298 K of N2, H2O, and CH4. |
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SCF DZ allene geometry optimzation, with Cartesian input |
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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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SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
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MOM excitation from LUMO HOMO+4 |
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SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
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Check flavors of B3LYP (b3lyp3/b3lyp5) against other programs |
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RHF STO-3G dipole moment computation, performed by applying a finite electric field and numerical differentiation. |
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BH-H2+ FCI/cc-pVDZ Transition Dipole Moment |
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An example of using BLAS and LAPACK calls directly from the Psi input file, demonstrating |
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OMP3 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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DF-OMP2.5 cc-pVDZ gradients for the H2O molecule. |
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DF-OMP2.5 cc-pVDZ energy 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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ROHF stability analysis check for CN with cc-pVDZ. This test corresponds to the rohf-stab test from Psi3. |
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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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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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TCSCF cc-pVDZ energy of asymmetrically displaced ozone, with Z-matrix input. |
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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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TD-HF test variable access |
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CC3(ROHF)/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996) |
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MOM excitation from LUMO HOMO+3 |
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apply linear fragmentation algorithm to a water cluster |
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DF-MP2 cc-pVDZ gradient for the NO molecule. |
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OLCCD cc-pVDZ energy with ROHF initial guess for the NO radical |
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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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FSAPT with external charge on trimer |
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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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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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H2 with tiny basis set, to test basis set parser’s handling of integers |
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test roundtrip-ness of dict repr for psi4.core.Molecule and qcdb.Molecule |
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check that methods can act on single atom |
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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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All-electron MP2 6-31G** geometry optimization of water |
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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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Spin-restricted DC-06 counterpart of dct1. |
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CASSCF/6-31G** energy point |
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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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Single point energies of multiple excited states with EOM-CCSD |
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DF-CCSD cc-pVDZ gradients for the H2O molecule. |
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DF-OMP3 cc-pVDZ energy 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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SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
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CCSD dipole with user-specified 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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Test fnocc with linear dependencies |
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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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SCF cc-pVDZ geometry optimzation, with Z-matrix input |
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Tests SCF gradient in the presence of a dipole field |
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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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OLCCD cc-pVDZ energy for the H2O 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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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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Various constrained energy minimizations of HOOH with cc-pvdz RHF Internal-coordinate constraints in internal-coordinate optimizations. |
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A general test of the MintsHelper function |
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Example of state-averaged CASSCF for the C2 molecule |
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CI/MCSCF cc-pvDZ properties for Potassium nitrate (rocket fuel!) |
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test scf castup with custom basis sets |
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The multiple guesses for DCT amplitudes for ODC-12. |
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SAPT0 aug-cc-pVTZ computation of the charge transfer energy of the water dimer. |
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RHF-CCSD/cc-pVDZ energy of H2O partitioned into pair energy contributions. |
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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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sapt0 of charged system in ECP basis set |
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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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Analytic vs. finite difference DF-SCF frequency test for water. |
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Extrapolated water energies |
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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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He2+ FCI/cc-pVDZ Transition Dipole Moment |
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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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DF-MP2 cc-pVDZ frozen core gradient of benzene, computed at the DF-SCF cc-pVDZ geometry |
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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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Benzene Dimer Out-of-Core HF/cc-pVDZ |
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CASSCF/6-31G** energy point. Check energy with frozen core/virtual orbs. after semicanonicalization. |
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incremental Cholesky filtered SCF |
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EOM-CCSD/cc-pVDZ on H2O2 with two excited states in each irrep |
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6-31G H2O Test FCI Energy Point |
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ROHF-EOM-CCSD/DZ analytic gradient lowest \(^{2}A_1\) excited state of H2O+ (B1 excitation) |
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6-31G** H2O Test CISD Energy Point |
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Cholesky decomposed REMP/cc-pVDZ energies for the CO2 molecule. |
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MP2 cc-pvDZ properties for Nitrogen oxide |
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CCSD/sto-3g optical rotation calculation (length gauge only) at two frequencies on methyloxirane |
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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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EOM-CCSD/6-31g excited state transition data for water cation |
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DF-OMP2.5 cc-pVDZ gradients for the H2O+ cation. |
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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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CCSD/sto-3g optical rotation calculation (both gauges) at two frequencies on methyloxirane |
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OMP2 cc-pVDZ energy for the H2O molecule. |
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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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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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OMP2 cc-pVDZ gradient for the H2O molecule. |
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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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MP2 cc-pVDZ gradient for the H2O molecule. |
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Carbon/UHF Fractionally-Occupied SCF Test Case |
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MP3 cc-pVDZ gradient for the NO radical |
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EDIIS test case from 10.1063/1.1470195 |
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Water-Argon complex with ECP present; check of UHF Hessian |
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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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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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DF-MP2 cc-pVDZ gradients for the H2O molecule. |
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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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DF-CCSD cc-pVDZ gradients for the H2O molecule. |
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DFT Functional Test |
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Various DCT analytic gradients for the O2 molecule with 6-31G basis set |
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SCF DZ finite difference frequencies by gradients for C4NH4 |
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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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SCF level shift on an RKS computation |
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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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usapt example with empty beta |
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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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Kr–Kr nocp energies with all-electron basis set to check frozen core |
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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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RHF-CC2-LR/cc-pVDZ dynamic polarizabilities of HOF molecule. |
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Compute three IP and 2 EA’s for the PH3 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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SCF cc-pVTZ geometry optimzation, with Z-matrix input |
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LCCD cc-pVDZ gradient for the NO radical |
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comparison of DF-MP2 and DLPNO-MP2 with a cartesian basis set |
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DFT Functional Test all values update for new BraggSlater radii |
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RHF orbitals and density for water. |
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Scan fractional occupation of electrons updated values due to new BraggSlater radii |
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DFT custom functional test |
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Tests RHF CCSD(T)gradients |
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Test SAD SCF guesses on noble gas atom |
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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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EOM-CC3/cc-pVTZ on H2O |
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This checks that all energy methods can run with a minimal input and set symmetry. |
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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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density fitted OO-REMP/cc-pVDZ engrad single points for the H2O+ molecule. |
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RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = both, omega = (589 355 nm) |
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Similar to mints2, but using the BSE to specify the basis sets |
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Test QCISD(T) for H2O/cc-pvdz Energy |
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Tests SAPT0-D corrections, with a variety of damping functions/parameters |
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CC2(UHF)/cc-pVDZ energy of H2O+. |
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Generation of NBO file |
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SCS-OMP2 cc-pVDZ geometry optimization for the H2O molecule. |
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DF-CCSD(T) cc-pVDZ gradient for the NH molecule. |
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comparison of DF-MP2 and DLPNO-MP2 |
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Frozen-core CCSD(ROHF)/cc-pVDZ on CN radical with disk-based AO algorithm |
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ROHF frontier orbitals of CH2(s) and CH2(t). |
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OMP3 cc-pCVDZ energy with B3LYP initial guess for the NO radical |
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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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Single-point gradient, analytic and via finite-differences of 2-1A1 state of H2O with EOM-CCSD |
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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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Tests SAPT0-D corrections, with a variety of damping functions/parameters |
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RKS Density Matrix based-Integral Screening Test for benzene |
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CCSD/cc-pVDZ optical rotation calculation (length gauge only) on Z-mat H2O2 |
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Sample HF/cc-pVDZ H2O computation |
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6-31G** H2O+ Test CISD Energy Point |
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cc-pvdz H2O Test coupled-pair CISD against DETCI CISD |
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MBIS calculation on OH- (Expanded Arrays) |
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Compute three IP and 2 EA’s for the PH3 molecule |
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Omega optimization for LRC functional wB97 on water |
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Various basis set extrapolation tests |
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CCSD Response for H2O2 |
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run some BLAS benchmarks |
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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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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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check nonphysical masses possible |
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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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CCSD/cc-pVDZ optical rotation calculation (both gauges) on Cartesian H2O2 |
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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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Single point gradient of 1-1B2 state of H2O with EOM-CCSD |
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Single point energies of multiple excited states with EOM-CCSD |
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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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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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Check that basis sets can be input with explicit angular momentum format |
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MP3 cc-pVDZ gradient for the H2O molecule. |
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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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SCF/sto-3g optimization with a hessian every step |
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CASSCF/6-31G** energy point |
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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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DF-CCSD(T) cc-pVDZ energy for the NH molecule. |
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MP2 with a PBE0 reference computation |
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check all variety of options parsing |
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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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SCF STO-3G geometry optimzation, with Z-matrix input |
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ROHF-EOM-CCSD/DZ analytic gradient lowest \(^{2}B_1\) state of H2O+ (A1 excitation) |
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Test FNO-DF-CCSD(T) energy |
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OMP2.5 cc-pVDZ energy for the H2O molecule. |
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wB97X-D test for a large UKS molecule update ref gradient due to new BraggSlater radii |
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DF-MP2 cc-pVDZ gradients for the H2O molecule. |
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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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many-body different levels of theory on each body of helium tetramer |
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integral conventional OO-REMP/cc-pVDZ engrad single points for the H2O molecule. |
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Tests DF-MP2 gradient in the presence of a dipole field |
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RHF-EOM-CC2/cc-pVDZ lowest two states of each symmetry of H2O. |
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force occupations in scf |
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Tests OMP2 gradient in the presence of a dipole field |
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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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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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density fitted OO-REMP/cc-pVDZ engrad single points for the H2O+ molecule. |
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Analytic SVWN frequencies, compared to finite difference values |
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MBIS calculation on H2O |
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cc-pvdz H2O Test ACPF Energy/Properties |
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reproduces dipole moments in J.F. Stanton’s “biorthogonal” JCP paper |
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Superficial test of PubChem interface |
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Ne-Xe dimer MP2 energies with ECP, with electrons correlated then frozen. |
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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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F-SAPT0/jun-cc-pvdz procedure for methane dimer |
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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-OMP3 cc-pVDZ gradients for the H2O molecule. |
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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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H2O CISD/6-31G** Optimize Geometry by Energies |
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DFT (LDA/GGA) test of custom implementations in: gga_superfuncs.py |
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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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DF-CCDL cc-pVDZ energy for the H2O 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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check distributed driver is correctly passing function kwargs |
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SAPT0 aug-cc-pVDZ computation of the water-water interaction energy, using the three SAPT codes. |
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Test individual integral objects for correctness. |
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RHF 6-31G** energy of water, using the MCSCF module and Z-matrix input. |
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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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Tests CAM gradients with and without XC pieces to narrow grid error |
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This checks that all energy methods can run with a minimal input and set symmetry. |
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cc-pvdz H2O Test CEPA(1) Energy |
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CASSCF/6-31G** energy point |
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Gradient regularized asymptotic correction (GRAC) test. |
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MBIS calculation on ZnO |
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Second-order SCF convergnece: Benzene |
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UFH and B3LYP cc-pVQZ properties for the CH2 molecule. |
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Tests RHF CCSD(T)gradients |
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Test SFX2C-1e with a static electric field on He aug-cc-pVTZ |
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SCF cc-pVDZ geometry optimzation of ketene, starting from bent structure |
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6-31G** H2O Test CISD Energy Point |
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A very quick correctness test of F-SAPT (see fsapt1 for a real example) |
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Test SCF dipole derivatives against old Psi3 reference values |
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UHF gradient for a one-electron system (no beta electrons). |
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apply linear fragmentation algorithm to a water cluster |
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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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Test method/basis with disk_df |
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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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UHF-CCSD/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients |
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Frequencies for H2O B3LYP/6-31G* at optimized geometry |
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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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comparison of DF-MP2 and DLPNO-MP2 with a CBS extrapolation |
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routing check on lccd, lccsd, cepa(0). |
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DF-CCSD(T) cc-pVDZ gradients for the H2O molecule. |
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OLCCD cc-pVDZ energy with B3LYP initial guess for the NO radical |
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CASSCF/6-31G** energy point |
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6-31G** H2O+ Test CISD Energy Point |
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DF-MP2 frequency by difference of energies for H2O |
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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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CC3(UHF)/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996) |
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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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LCCD cc-pVDZ gradient for the H2O molecule. |
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SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
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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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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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DF-CCSD(T) cc-pVDZ energy for the H2O molecule. |
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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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Fractional occupation with symmetry |
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Water-Argon complex with ECP present; check of RHF Hessian |
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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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RI-SCF cc-pVTZ energy of water, with Z-matrix input and cc-pVTZ-RI auxilliary basis. |
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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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DF-OMP3 cc-pVDZ gradients for the H2O+ cation. |
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MBIS calculation on H2O |
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OMP2 cc-pVDZ energy for the NO radical |
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Test of SAD/Cast-up (mainly not dying due to file weirdness) |
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MP2.5 cc-pVDZ gradient for the NO radical |
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Various gradients for a strained helium dimer and water molecule |
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Spectroscopic constants of H2, and the full ci cc-pVTZ level of theory |
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Cholesky decomposed OO-REMP/cc-pVDZ energy for the H2O molecule. |
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RHF Density Matrix based-Integral Screening Test for water |
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Numpy interface testing |
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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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OMP2 cc-pVDZ energy for the NO molecule. |
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UHF and ROHF Linear Exchange Algorithm test for benzyl cation |
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Tests analytic CC2 gradients |
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EOM-CC3(UHF) on CH radical with user-specified basis and properties for particular root |
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UHF-CCSD(T)/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients |
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File retention, docc, socc, and bond distances specified explicitly. |
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Test computing values of basis functions (puream and non-puream) at points |
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F-SAPT0/jun-cc-pvdz procedure for methane dimer |
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SCS-OMP3 cc-pVDZ geometry optimization for the H2O molecule. |
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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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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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RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = length, omega = (589 355 nm) |
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Transition-state optimizations of HOOH to both torsional transition states. |
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OMP2 cc-pVDZ energy for the NO molecule. |
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Benzene Dimer DF-HF/cc-pVDZ |
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density fitted OO-REMP/cc-pVDZ engrad single points for the H2O molecule. |
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Sample UHF/6-31G** CH2 computation |
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ADIIS test case, from 10.1063/1.3304922 |
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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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Test if the the guess read in the same basis converges. |
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Optimization followed by frequencies H2O HF/cc-pVDZ |
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meta-GGA gradients of water and ssh molecules reference gradients updated due to new BraggSlater radii |
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Quick test of external potential in F-SAPT (see fsapt1 for a real example) |
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DF-OMP2.5 cc-pVDZ energy for the H2O+ cation |
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SCF level shift on a CUHF computation |
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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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OMP2 cc-pVDZ energy with ROHF initial guess orbitals for the NO radical |
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conventional and density-fitting mp2 test of mp2 itself and setting scs-mp2 |
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DF-CCSD cc-pVDZ energy for the H2O molecule. |
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SOS-OMP2 cc-pVDZ geometry optimization for the H2O molecule. |
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RASCI/6-31G** H2O Energy Point |
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check mixing ECP and non-ECP orbital/fitting basis sets in a session |
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Various extrapolated optimization methods for the H2 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-OMP2 cc-pVDZ gradients for the H2O molecule. |
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OMP2 cc-pVDZ energy for the NO molecule. |
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MBIS calculation on OH radical |
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DF-CCD cc-pVDZ energy for the H2O molecule. |
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Electrostatic potential and electric field evaluated on a grid around water. |
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Test FNO-DF-CCSD(T) energy |
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OMP2 cc-pVDZ gradient for the NO radical |
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OMP2 cc-pVDZ energy for the H2O molecule. |
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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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Test omega is setable updated wb97x_20,wb97x_03 to account for new BraggSlater radii |
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MP2 cc-pVDZ gradient for the NO radical |
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FSAPT with external charge on dimer |
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SAPT(DFT) aug-cc-pVDZ computation for the water dimer interaction energy. |
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DF-MP2 cc-pVDZ gradient for the NO molecule. |
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Analytic UKS SVWN frequencies, compared to finite difference values |
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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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Tests CCENERGY’s CCSD gradient in the presence of a dipole field |
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SAPT0 with S^inf exch-disp20 |
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OMP2.5 cc-pVDZ gradient for the NO radical |
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Computation of VMFC-corrected HF dimer Hessian |
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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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Tests the Psi4 SF-SAPT code |
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DFT JK on-disk test |
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OMP2.5 cc-pVDZ gradient for the H2O molecule. |
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Cholesky filter a complete basis |
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RHF-CC2-LR/cc-pVDZ static polarizabilities of HOF 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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6-31G** UHF CH2 3B1 optimization. Uses a Z-Matrix with dummy atoms, just for demo and testing purposes. |
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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 optical rotation of H2O2. gauge = length, omega= (589 355 nm) |
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Test G2 method for H2O |
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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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Various constrained energy minimizations of HOOH with cc-pvdz RHF. Cartesian-coordinate constrained optimizations of HOOH in Cartesians. |
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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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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 FCIDUMP functionality for rhf/uhf |
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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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DF-SCF cc-pVDZ multipole moments of benzene, up to 7th order and electrostatic potentials evaluated at the nuclear coordinates |
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OLCCD cc-pVDZ freqs for C2H2 |
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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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DF-A-CCSD(T) cc-pVDZ energy for the NH molecule. |
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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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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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DCT calculation for the triplet O2 using ODC-06 and ODC-12 functionals. Only simultaneous algorithm is tested. |
