Test Suite and Sample Inputs¶
PSI4 is distributed with an extensive test suite, which can
be found in psi4/tests. After building the source code, these
can automatically be run by running ctest in the compilation
directory. More info on ctest options can be found
here. Sample input files
can be found in the psi4/samples subdirectory of the top-level Psi
directory. The samples and a brief description are provided below.
Sample inputs accessible through interfaced executables are bulleted below.
Sample inputs for PSI4 as distributed are below.
Input File |
Description |
|---|---|
HF/cc-pVDZ many body energies of an arbitrary noble gas trimer complex Size vs cost tradeoff is rough here |
|
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. |
|
RHF-CCSD(T) cc-pVQZ frozen-core energy of the BH molecule, with Cartesian input. This version tests the FROZEN_DOCC option explicitly |
|
Maximum Overlap Method (MOM) Test. MOM is designed to stabilize SCF convergence and to target excited Slater determinants directly. |
|
DF-OMP2.5 cc-pVDZ energy for the H2O molecule. |
|
Single point gradient of 1-2B2 state of H2O+ with EOM-CCSD |
|
Extrapolated water energies - density-fitted version |
|
Mk-MRCCSD(T) single point. \(^1A_1\) O$_3` state described using the Ms = 0 component of the singlet. Uses TCSCF orbitals. |
|
BH-H2+ FCI/cc-pVDZ Transition Dipole Moment |
|
EDIIS test case from 10.1063/1.1470195 |
|
SCF level shift on an RKS computation |
|
UHF-CCSD(T) cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Z-matrix input. |
|
Test of SFX2C-1e on water uncontracted cc-pVDZ-DK The reference numbers are from Lan Cheng’s implementation in Cfour |
|
SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
|
RASCI/6-31G** H2O Energy Point |
|
Various basis set extrapolation tests |
|
6-31G** H2O CCSD optimization by energies, with Z-Matrix input |
|
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. |
|
CC3(UHF)/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996) |
|
OMP2 cc-pVDZ energy for the H2O molecule. |
|
RHF cc-pVQZ energy for the BH molecule, with Cartesian input. |
|
CASSCF/6-31G** energy point |
|
OMP3 cc-pVDZ gradient for the H2O molecule. |
|
ROHF-CCSD cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Cartesian input. |
|
DF-MP2 cc-pVDZ gradient for the NO molecule. |
|
comparison of DF-MP2 and DLPNO-MP2 |
|
ROHF-EOM-CCSD/DZ analytic gradient lowest \(^{2}B_1\) state of H2O+ (A1 excitation) |
|
apply linear fragmentation algorithm to a water cluster |
|
DF-CCD cc-pVDZ energy for the H2O molecule. |
|
OMP2 cc-pVDZ gradient for the NO radical |
|
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. |
|
OMP3 cc-pCVDZ energy with B3LYP initial guess for the NO radical |
|
6-31G** H2O Test CISD Energy Point |
|
integral conventional unrestricted REMP/cc-pVDZ energies for the H2O+ molecule. results were independently verified against the initial wavels implementation |
|
MBIS calculation on ZnO |
|
SCF cc-pVTZ geometry optimzation, with Z-matrix input |
|
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! |
|
RKS Linear Exchange Algorithm test for benzene |
|
File retention, docc, socc, and bond distances specified explicitly. |
|
RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = length, omega= (589 355 nm) |
|
DCT calculation for the triplet O2 using ODC-06 and ODC-12 functionals. Only simultaneous algorithm is tested. |
|
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. |
|
RHF aug-cc-pVQZ energy for the BH molecule, with Cartesian input. Various gradients for a strained helium dimer and water molecule |
|
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. |
|
Water-Argon complex with ECP present; check of RHF Hessian |
|
F-SAPT0/jun-cc-pvdz procedure for methane dimer |
|
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. |
|
Test initial SCF guesses on FH and FH+ in cc-pVTZ basis |
|
SCF/cc-pVDZ optimization example with frozen cartesian |
|
DF-SCF cc-pVDZ multipole moments of benzene, up to 7th order and electrostatic potentials evaluated at the nuclear coordinates |
|
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. |
|
DF-CCSD cc-pVDZ energy for the H2O molecule. |
|
OMP3 cc-pVDZ energy for the H2O molecule |
|
OLCCD cc-pVDZ energy with B3LYP initial guess for the NO radical |
|
Superficial test of PubChem interface |
|
Extrapolated water energies - conventional integrals version |
|
MP2.5 cc-pVDZ gradient for the NO radical |
|
MP2/aug-cc-pv[DT]Z many body energies of an arbitrary Helium complex Size vs cost tradeoff is rough here |
|
DFT JK on-disk test |
|
MBIS calculation on NaCl |
|
6-31G H2O Test FCI Energy Point |
|
SAPT0 aug-cc-pVTZ computation of the charge transfer energy of the water dimer. |
|
RHF-B-CCD(T)/6-31G** H2O single-point energy (fzc, MO-basis \(\langle ab|cd \rangle\)) |
|
OMP2.5 cc-pVDZ energy for the H2O molecule. |
|
cc-pvdz H2O Test ACPF Energy/Properties |
|
6-31G** H2O+ Test CISD Energy Point |
|
Sample HF/cc-pVDZ H2O computation |
|
OLCCD cc-pVDZ energy with ROHF initial guess for the NO radical |
|
Computation of NoCP-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
|
DF SCF 6-31G UHFl vs RHF test Tests DF UHF hessian code for Ca = Cb |
|
OMP2 cc-pVDZ energy for the H2O molecule. |
|
ROHF-CCSD(T) cc-pVDZ energy for the \(^2\Sigma^+\) state of the CN radical, with Z-matrix input. |
|
CASSCF/6-31G** energy point. Check energy with frozen core/virtual orbs. after semicanonicalization. |
|
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. |
|
Test fnocc with linear dependencies |
|
MOM excitation from LUMO HOMO+3 |
|
density fitted REMP/cc-pVDZ energies for the CH3 radical |
|
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. |
|
CCSD/cc-pVDZ optical rotation calculation (length gauge only) on Z-mat H2O2 |
|
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. |
|
Mk-MRCCSD(T) single point. \(^1A_1\) CH2 state described using the Ms = 0 component of the singlet. Uses RHF singlet orbitals. |
|
6-31G** H2O+ Test CISD Energy Point |
|
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. |
|
comparison of DF-MP2 and DLPNO-MP2 with a cartesian basis set |
|
Kr–Kr nocp energies with all-electron basis set to check frozen core |
|
RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = length, omega = (589 355 nm) |
|
Optimization followed by frequencies H2O HF/cc-pVDZ |
|
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) |
|
Cholesky decomposed REMP/cc-pVDZ energies for the CH3 radical |
|
Test Gibbs free energies at 298 K of N2, H2O, and CH4. |
|
Spectroscopic constants of H2, and the full ci cc-pVTZ level of theory |
|
RHF orbitals and density for water. |
|
FSAPT with external charge on trimer |
|
OMP2 cc-pVDZ energy for the NO molecule. |
|
Tests the Psi4 SF-SAPT code |
|
Benzene Dimer DF-HF/cc-pVDZ |
|
cc-pvdz H2O Test coupled-pair CISD against DETCI CISD |
|
Tests all grid pruning options available and screening of small weights. Check against grid size. |
|
ZAPT(n)/6-31G NH2 Energy Point, with n=2-25 |
|
DF-OMP2.5 cc-pVDZ energy for the H2O+ cation |
|
Restricted DF-DCT ODC-12 energies with linearly dependent basis functions |
|
SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
|
Cholesky filter a complete basis |
|
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. |
|
ROHF 6-31G** energy of the \(^{3}B_1\) state of CH2, with Z-matrix input. The occupations are specified explicitly. |
|
SCF DZ allene geometry optimzation, with Cartesian input |
|
CI/MCSCF cc-pvDZ properties for Potassium nitrate (rocket fuel!) |
|
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. |
|
Double-hybrid density functional B2PYLP. Reproduces portion of Table I in S. Grimme’s J. Chem. Phys 124 034108 (2006) paper defining the functional. |
|
td-uhf test on triplet states of methylene (rpa) |
|
6-31G** UHF CH2 3B1 optimization. Uses a Z-Matrix with dummy atoms, just for demo and testing purposes. |
|
Test of SFX2C-1e on Water uncontracted cc-pVDZ The reference numbers are from Lan Cheng’s implementation in Cfour |
|
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. |
|
ADIIS test case, from 10.1063/1.3304922 |
|
density fitted OO-REMP/cc-pVDZ engrad single points for the H2O+ molecule. |
|
H2 with tiny basis set, to test basis set parser’s handling of integers |
|
Example of state-averaged CASSCF for the C2 molecule see C. D. Sherrill and P. Piecuch, J. Chem. Phys. 122, 124104 (2005) |
|
EOM-CCSD/6-31g excited state transition data for water cation |
|
DF-OMP2.5 cc-pVDZ gradients for the H2O+ cation. |
|
DFT Functional Test all values update for new BraggSlater radii |
|
Second-order SCF convergnece: Benzene |
|
Mk-MRCCSD(T) single point. \(^1A_1\) CH2 state described using the Ms = 0 component of the singlet. Uses RHF singlet orbitals. |
|
6-31G** H2O+ Test CISD Energy Point |
|
Tests DF-MP2 gradient in the presence of a dipole field |
|
Single point energies of multiple excited states with EOM-CCSD |
|
usapt example with empty beta due to frozen core |
|
External potential calculation with one Ghost atom and one point charge at the same position. |
|
SAPT0 aug-cc-pVDZ computation of the water-water interaction energy, using the three SAPT codes. |
|
Vibrational and thermo analysis of several water isotopologs. Demonstrates Hessian reuse for different temperatures, pressures, and isotopologs |
|
Mk-MRCCSD single point. \(^3 \Sigma ^-\) O2 state described using the Ms = 0 component of the triplet. Uses ROHF triplet orbitals. |
|
DF-BP86-D2 cc-pVDZ frozen core gradient of S22 HCN update ref gradient due to new BraggSlater radii |
|
6-31G H2O Test FCI Energy Point |
|
OMP2 cc-pVDZ gradient for the H2O molecule. |
|
OMP2.5 cc-pVDZ gradient for the H2O molecule. |
|
RHF orbitals and density for water. |
|
Compute three IP and 2 EA’s for the PH3 molecule |
|
6-31G** H2O Test CISD Energy Point |
|
Tests SCF gradient in the presence of a dipole field |
|
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. |
|
Tests OMP2 gradient in the presence of a dipole field |
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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. |
|
OMP2 cc-pVDZ energy with ROHF initial guess orbitals for the NO radical |
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DFT Functional Test |
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SCF STO-3G geometry optimzation, with Z-matrix input |
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Check flavors of B3LYP (b3lyp3/b3lyp5) against other programs |
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SCF level shift on a CUHF computation |
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MP2 cc-pVDZ gradient for the NO radical |
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All-electron MP2 6-31G** geometry optimization of water |
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This checks that all energy methods can run with a minimal input and set symmetry. |
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density fitted OO-REMP/cc-pVDZ engrad single points for the H2O molecule. |
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Test SAD SCF guesses on noble gas atom |
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CC2(UHF)/cc-pVDZ energy of H2O+. |
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A very quick correctness test of F-SAPT (see fsapt1 for a real example) |
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OMP3 cc-pCVDZ energy with ROHF initial guess for the NO radical |
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Analytic vs. finite difference DF-SCF frequency test for water. |
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wB97X-D test for a large UKS molecule update ref gradient due to new BraggSlater radii |
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RHF-CCSD/cc-pVDZ energy of H2O partitioned into pair energy contributions. |
|
CASSCF/6-31G** energy point |
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apply linear fragmentation algorithm to a water cluster |
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DF-CCSD(T) cc-pVDZ gradients for the H2O molecule. |
|
SCF STO-3G finite-difference tests |
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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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check distributed driver is correctly passing function kwargs |
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DF-OMP3 cc-pVDZ energy for the H2O+ cation |
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DFT Functional Smoke Test |
|
MBIS calculation on H2O |
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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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OMP2.5 cc-pVDZ energy for the H2O molecule. |
|
Fractional occupation with symmetry |
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SCS-OMP3 cc-pVDZ geometry optimization for the H2O molecule. |
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OLCCD cc-pVDZ freqs for C2H2 |
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TCSCF cc-pVDZ energy of asymmetrically displaced ozone, with Z-matrix input. |
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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. |
|
Scan fractional occupation of electrons updated values due to new BraggSlater radii |
|
reproduces dipole moments in J.F. Stanton’s “biorthogonal” JCP paper |
|
6-31G** H2O Test RASSCF Energy Point will default to only singles and doubles in the active space |
|
CCSD Response for H2O2 |
|
td-camb3lyp with DiskDF and method/basis specification |
|
RHF/cc-pvdz-decontract HCl single-point energy Testing the in line -decontract option for basis sets |
|
CASSCF/6-31G** energy point |
|
DF-CCSD cc-pVDZ gradients for the H2O molecule. |
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Various gradients for a strained helium dimer and water molecule |
|
integral conventional REMP/cc-pVDZ energies for the H2O molecule. results were independently verified against the initial wavels implementation |
|
UHF gradient for a one-electron system (no beta electrons). |
|
Extrapolated energies with delta correction |
|
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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ROHF stability analysis check for CN with cc-pVDZ. This test corresponds to the rohf-stab test from Psi3. |
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MP3 cc-pVDZ gradient for the NO radical |
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Test individual integral objects for correctness. |
|
cc-pvdz H2O Test CEPA(1) Energy |
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An example of using BLAS and LAPACK calls directly from the Psi input file, demonstrating |
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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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Transition-state optimizations of HOOH to both torsional transition states. |
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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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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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SCF DZ finite difference frequencies by gradients for C4NH4 |
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CCSD dipole with user-specified basis set |
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Test method/basis with disk_df |
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Frequencies for H2O B3LYP/6-31G* at optimized geometry |
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Single point gradient of 1-1B2 state of H2O with EOM-CCSD |
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RHF Linear Exchange Algorithm test for water |
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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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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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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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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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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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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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DF-MP2 frequency by difference of energies for H2O |
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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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EOM-CCSD/cc-pVDZ on H2O2 with two excited states in each irrep |
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density fitted REMP/cc-pVDZ energies for the CO2 molecule. |
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Single point energies of multiple excited states with EOM-CCSD |
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EOM-CC2/cc-pVDZ on H2O2 with two excited states in each irrep |
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DF-MP2 cc-pVDZ gradients for the H2O molecule. |
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Test if the the guess read in the same basis converges. |
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Single point gradient of 1-2B1 state of H2O+ with EOM-CCSD |
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usapt example with empty beta |
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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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integral conventional OO-REMP/cc-pVDZ engrad single points for the H2O molecule. |
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Example potential energy surface scan and CP-correction for Ne2 |
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EOM-CC3/cc-pVTZ on H2O |
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Test LDA stability analysis against QChem. |
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OMP2 cc-pVDZ energy for the NO radical |
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CC3(ROHF)/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996) |
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6-31G H2O Test for coverage |
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A general test of the MintsHelper function |
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sapt example with orbital freezing with alkali metal and dMP2 |
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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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H2O CISD/6-31G** Optimize Geometry by Energies |
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RHF-CC2-LR/cc-pVDZ dynamic polarizabilities of HOF 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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Omega optimization for LRC functional wB97 on water |
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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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ROHF-CCSD cc-pVDZ energy for the \(^2\Sigma^+\) state of the CN radical |
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DF-CCSD(T) cc-pVDZ energy for the H2O molecule. |
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SCF level shift on a UHF computation |
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Numpy interface testing |
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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-OMP3 cc-pVDZ gradients for the H2O molecule. |
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CC2(RHF)/cc-pVDZ energy of H2O. |
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Test QCISD(T) for H2O/cc-pvdz Energy |
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Accesses basis sets, databases, plugins, and executables in non-install locations |
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Tests RHF CCSD(T)gradients |
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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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Generation of NBO file |
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routing check on lccd, lccsd, cepa(0). |
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OMP2.5 cc-pVDZ gradient for the NO radical |
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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 Density Matrix based-Integral Screening Test for water |
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CASSCF/6-31G** energy point |
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incremental Cholesky filtered SCF |
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UFH and B3LYP cc-pVQZ properties for the CH2 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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check all variety of options parsing |
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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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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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DF-CCSDL cc-pVDZ energy for the H2O molecule. |
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MP2 cc-pvDZ properties for Nitrogen oxide |
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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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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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Compute the IRC for HOOH torsional rotation at the RHF/DZP level of theory. |
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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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Test FNO-DF-CCSD(T) energy |
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Test SCF dipole derivatives against old Psi3 reference values |
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CC3/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996) |
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meta-GGA gradients of water and ssh molecules reference gradients updated due to new BraggSlater radii |
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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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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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SCF STO-3G finite-difference frequencies from energies for H2O |
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SOS-OMP2 cc-pVDZ geometry optimization for the H2O 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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Optimize H2O HF/cc-pVDZ |
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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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EOM-CC3(UHF) on CH radical with user-specified basis and properties for particular root |
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td-wb97x excitation energies of singlet states of h2o, wfn passing |
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Frozen-core CCSD(T)/cc-pVDZ on C4H4N anion with disk ao algorithm |
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DF-CCDL cc-pVDZ energy for the H2O molecule. |
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RHF STO-3G (Cartesian) and cc-pVDZ (spherical) water Hessian test, against Psi3 reference values. |
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SCF STO-3G finite-differences frequencies from gradients for H2O |
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He2+ FCI/cc-pVDZ Transition Dipole Moment |
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RHF-CCSD-LR/cc-pVDZ static polarizability of HOF |
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td-wb97x singlet excitation energies of methylene (tda) |
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UHF and ROHF Linear Exchange Algorithm test for benzyl cation |
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Test FNO-QCISD(T) computation |
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RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = both, omega = (589 355 nm) |
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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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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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force occupations in scf |
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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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Cholesky decomposed OO-REMP/cc-pVDZ energy for the H2O molecule. |
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CCSD/cc-pVDZ dipole polarizability at two frequencies |
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RHF-CC2-LR/cc-pVDZ static polarizabilities of HOF molecule. |
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DF-OMP2 cc-pVDZ gradients for the H2O molecule. |
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td-camb3lyp with DiskDF and method/basis specification |
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Example of state-averaged CASSCF for the C2 molecule |
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Test FNO-DF-CCSD(T) energy |
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Test computing values of basis functions (puream and non-puream) at points |
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DF-CCSD(T) cc-pVDZ energy for the NH molecule. |
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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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Sample UHF/6-31G** CH2 computation |
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DFT Functional Test for Range-Seperated Hybrids and Ghost atoms |
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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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OMP2 cc-pVDZ energy for the H2O molecule. |
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SCF level shift on an ROHF computation |
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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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OMP2 cc-pVDZ energy for the NO molecule. |
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Test if the the guess read in the same basis converges. |
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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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6-31G H2O Test FCI Energy Point |
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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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UHF-CCSD(T)/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients |
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Check that basis sets can be input with explicit angular momentum format |
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TD-HF test variable access |
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OMP3 cc-pVDZ gradient for the NO radical |
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MOM excitation from LUMO HOMO+4 |
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UHF-CCSD/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients |
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SCF STO-3G geometry optimzation, with Z-matrix input, by finite-differences |
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Test G2 method for H2O |
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DF-MP2 frequency by difference of energies for H2O |
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Water-Argon complex with ECP present; check of energies and forces. |
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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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test roundtrip-ness of dict repr for psi4.core.Molecule and qcdb.Molecule |
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6-31G** H2O Test CISD Energy Point with subspace collapse |
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DF-A-CCSD(T) cc-pVDZ energy for the NH 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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The multiple guesses for DCT amplitudes for ODC-12. |
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This checks that all energy methods can run with a minimal input and set symmetry. |
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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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analog of fsapt-ext-abc with molecule and external potentials in Bohr |
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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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Tests CAM gradients with and without XC pieces to narrow grid error |
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RHF-EOM-CC2/cc-pVDZ lowest two states of each symmetry of H2O. |
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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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mtd/basis syntax examples |
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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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RHF STO-3G dipole moment computation, performed by applying a finite electric field and numerical differentiation. |
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Compute three IP and 2 EA’s for the PH3 molecule |
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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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A range-seperated gradient for SO2 to test disk algorithms by explicitly setting low memory |
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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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wB97X-D cc-pVDZ gradient of S22 HCN update df/pk_ref values due to new BraggSlater radii |
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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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MP2/aug-cc-pvDZ many body energies of an arbitrary Helium complex, addressing 4-body formulas |
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DFT (LDA/GGA) test of custom implementations in: gga_superfuncs.py |
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MBIS calculation on H2O |
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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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Water-Argon complex with ECP present; check of UHF Hessian |
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RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = both, omega = (589 355 nm) |
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CCSD/sto-3g optical rotation calculation (length gauge only) at two frequencies on methyloxirane |
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Triple and Singlet Oxygen energy SOSCF, also tests non-symmetric density matrices |
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Tests analytic CC2 gradients |
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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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DCT calculation for the triplet O2 using DC-06 and DC-12. Only two-step algorithm is tested. |
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CONV SCF 6-31G analytical vs finite-difference tests Tests UHF hessian code for Ca != Cb |
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OLCCD cc-pVDZ gradient for the H2O molecule. |
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Computation of VMFC-corrected HF dimer Hessian |
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test FCIDUMP functionality for rhf/uhf |
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check that methods can act on single atom |
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OLCCD cc-pVDZ energy for the H2O molecule. |
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RKS Density Matrix based-Integral Screening Test for benzene |
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Lithium test for coverage |
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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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OMP2 cc-pVDZ energy for the NO molecule. |
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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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SAPT(DFT) aug-cc-pVDZ computation for the water dimer interaction energy. |
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Frozen-core CCSD(ROHF)/cc-pVDZ on CN radical with disk-based AO algorithm |
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Tests SAPT0-D corrections, with a variety of damping functions/parameters |
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CCSD/sto-3g optical rotation calculation (both gauges) at two frequencies on methyloxirane |
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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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6-31G H2O Test FCI Energy Point |
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Sample HF/cc-pVDZ H2O computation all derivatives |
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SCS-OMP2 cc-pVDZ geometry optimization for the H2O molecule. |
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check mixing ECP and non-ECP orbital/fitting basis sets in a session |
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Extrapolated water energies |
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Benzene Dimer Out-of-Core HF/cc-pVDZ |
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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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CASSCF/6-31G** energy point |
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DFT (hybrids) test of implementations in: hybrid_superfuncs.py |
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optimization with method defined via cbs |
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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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run some BLAS benchmarks |
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DF-MP2 cc-pVDZ gradient for the NO molecule. |
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Compute the IRC for HCN <-> NCH interconversion at the RHF/DZP level of theory. |
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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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Various extrapolated optimization methods for the H2 molecule |
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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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Example SAPT computation for ethene*ethine (i.e., ethylene*acetylene), test case 16 from the S22 database |
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Test case for Binding Energy of C4H5N (Pyrrole) with CO2 using MP2/def2-TZVPP |
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RHF-CCSD 6-31G** all-electron optimization of the H2O molecule |
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DFT Functional Test |
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RHF 6-31G** energy of water, using the MCSCF module and Z-matrix input. |
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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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Tests RHF/ROHF/UHF SCF gradients |
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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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Compute the dipole, quadrupole, and traceless quadrupoles for water. |
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Gradient regularized asymptotic correction (GRAC) test. |
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F-SAPT0/jun-cc-pvdz procedure for methane dimer |
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density fitted OO-REMP/cc-pVDZ engrad single points for the H2O+ molecule. |
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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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LCCD cc-pVDZ gradient for the H2O molecule. |
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Ne-Xe dimer MP2 energies with ECP, with electrons correlated then frozen. |
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SCF cc-pVDZ geometry optimzation, with Z-matrix input |
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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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Mk-MRCCSD frequencies. \(^1A_1\) O$_3` state described using the Ms = 0 component of the singlet. Uses TCSCF orbitals. |
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check SP basis Fortran exponent parsing |
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Test parsed and exotic calls to energy() like zapt4, mp2.5, and cisd are working |
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SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
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FSAPT with external charge on dimer |
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EOM-CC3(ROHF) on CH radical with user-specified basis and properties for particular root |
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SCF/sto-3g optimization with a hessian every step |
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Test omega is setable updated wb97x_20,wb97x_03 to account for new BraggSlater radii |
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Test SFX2C-1e with a static electric field on He aug-cc-pVTZ |
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MP3 cc-pVDZ gradient for the H2O molecule. |
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Convergence of many-body gradients of different BSSE schemes |
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Compute the dipole polarizability for water with custom basis set. |
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DSD-PBEP86 S22 Ammonia test |
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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 with a PBE0 reference computation |
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Check that C++ Molecule class and qcdb molecule class are reading molecule input strings identically |
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DF-CCSD(T) cc-pVDZ gradient for the NH molecule. |
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test scf castup with custom basis sets |
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DF-OMP3 cc-pVDZ gradients for the H2O+ cation. |
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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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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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ROHF-EOM-CCSD/DZ analytic gradient lowest \(^{2}A_1\) excited state of H2O+ (B1 excitation) |
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MP2.5 cc-pVDZ gradient for the H2O molecule. |
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This checks that all energy methods can run with a minimal input and set symmetry. |
|
SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
|
DF-CCSD cc-pVDZ gradients for the H2O molecule. |
|
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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comparison of DF-MP2 and DLPNO-MP2 with a CBS extrapolation |
|
Various constrained energy minimizations of HOOH with cc-pvdz RHF. Cartesian-coordinate constrained optimizations of HOOH in internals. |
|
DF-MP2 cc-pVDZ gradients for the H2O molecule. |
|
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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Various DCT analytic gradients for the O2 molecule with 6-31G basis set |
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Quick test of external potential in F-SAPT (see fsapt1 for a real example) |
|
UHF Dipole Polarizability Test |
|
OLCCD cc-pVDZ gradient for the NO radical |
|
DFT custom functional test |
|
LCCD cc-pVDZ gradient for the NO radical |
|
Analytic SVWN frequencies, compared to finite difference values |
|
conventional and density-fitting mp2 test of mp2 itself and setting scs-mp2 |
|
check nonphysical masses possible |
|
EOM-CCSD/6-31g excited state transition data for water with two excited states per irrep |
|
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. |
|
Triple and Singlet Oxygen energy SOSCF, also tests non-symmetric density matrices |
|
ROHF frontier orbitals of CH2(s) and CH2(t). |
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SOS-OMP3 cc-pVDZ geometry optimization for the H2O molecule. |
|
DF-CCSD(AT) cc-pVDZ energy for the H2O molecule. |
|
check that CC is returning the same values btwn CC*, FNOCC, and DFOCC modules |
|
Spin-restricted DC-06 counterpart of dct1. |
|
RHF CCSD(T) cc-pVDZ frozen-core energy of C4NH4 Anion |
|
Cholesky decomposed REMP/cc-pVDZ energies for the CO2 molecule. |
|
td-uhf test on triplet states of methylene (tda), wfn passing |
|
CASSCF/6-31G** energy point |
|
Test of SAD/Cast-up (mainly not dying due to file weirdness) |
|
SCF DZ finite difference frequencies by energies for C4NH4 |
|
UHF->UHF stability analysis test for BH with cc-pVDZ Test direct SCF with and without symmetry, test PK without symmetry |
|
Carbon/UHF Fractionally-Occupied SCF Test Case |
|
sapt0 of charged system in ECP basis set |
|
ROHF-CCSD(T) cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Cartesian input. |
|
Tests RHF CCSD(T)gradients |
|
MBIS calculation on OH radical |
|
CCSD/cc-pVDZ optical rotation calculation (both gauges) on Cartesian H2O2 |
|
many-body different levels of theory on each body of helium tetramer |
|
Extrapolated water energies |
|
Computation of VMFC-corrected water trimer Hessian (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
|
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. |
|
Multilevel computation of water trimer energy (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
|
SCF cc-pVDZ geometry optimzation of ketene, starting from bent structure |
|
ROHF-CCSD/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients |
|
Electrostatic potential and electric field evaluated on a grid around water. |
|
DF-CCSD cc-pVDZ gradient for the NH molecule. |
|
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. |
|
MP2 cc-pVDZ gradient for the H2O molecule. |
|
Tests SAPT0-D corrections, with a variety of damping functions/parameters |
|
OMP2 cc-pVDZ energy for the NO molecule. |
|
DF-OMP3 cc-pVDZ energy for the H2O molecule. |
|
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. |
|
MBIS calculation on OH- (Expanded Arrays) |
|
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. |
|
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. |
|
OMP2 cc-pVDZ energy for the H2O molecule. |
|
DF-OMP2.5 cc-pVDZ gradients for the H2O molecule. |
|
SAPT0 with S^inf exch-disp20 |
|
Tests CCENERGY’s CCSD gradient in the presence of a dipole field |
|
Various gradients for a strained helium dimer and water molecule |
|
Various constrained energy minimizations of HOOH with cc-pvdz RHF Internal-coordinate constraints in internal-coordinate optimizations. |
|
Test that Python Molecule class processes geometry like psi4 Molecule class. |
|
Computation of CP-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
|
Test of all different algorithms and reference types for SCF, on singlet and triplet O2, using the cc-pVTZ basis set. |
