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 |
|---|---|
Test SAD SCF guesses on noble gas atom |
|
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. |
|
DFT Functional Test for Range-Seperated Hybrids and Ghost atoms |
|
Compute the dipole polarizability for water with custom basis set. |
|
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. |
|
check SP basis Fortran exponent parsing |
|
DFT JK on-disk test |
|
Generation of NBO file |
|
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. |
|
OLCCD cc-pVDZ gradient for the H2O molecule. |
|
Tests to determine full point group symmetry. Currently, these only matter for the rotational symmetry number in thermodynamic computations. |
|
RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = length, omega = (589 355 nm) |
|
Compute three IP and 2 EA’s for the PH3 molecule |
|
UHF-CCSD/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients |
|
Maximum Overlap Method (MOM) Test. MOM is designed to stabilize SCF convergence and to target excited Slater determinants directly. |
|
DF SCF 6-31G UHFl vs RHF test Tests DF UHF hessian code for Ca = Cb |
|
EOM-CCSD/cc-pVDZ on H2O2 with two excited states in each irrep |
|
Mk-MRCCSD(T) single point. \(^1A_1\) CH2 state described using the Ms = 0 component of the singlet. Uses RHF singlet orbitals. |
|
Mk-MRCCSD(T) single point. \(^1A_1\) CH2 state described using the Ms = 0 component of the singlet. Uses RHF singlet orbitals. |
|
MP2/aug-cc-pv[DT]Z many body energies of an arbitrary Helium complex Size vs cost tradeoff is rough here |
|
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. |
|
Test G2 method for H2O |
|
MP2 cc-pVDZ gradient for the NO radical |
|
CCSD/sto-3g optical rotation calculation (length gauge only) at two frequencies on methyloxirane |
|
MP3 cc-pVDZ gradient for the NO radical |
|
SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
|
Frozen-core CCSD(ROHF)/cc-pVDZ on CN radical with disk-based AO algorithm |
|
Single point gradient of 1-2B2 state of H2O+ with EOM-CCSD |
|
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. |
|
Mk-MRCCSD(T) single point. \(^1A_1\) O$_3` state described using the Ms = 0 component of the singlet. Uses TCSCF orbitals. |
|
Tests CAM gradients with and without XC pieces to narrow grid error |
|
CC3(ROHF)/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996) |
|
ROHF and UHF-B-CCD(T)/cc-pVDZ \(^{3}B_1\) CH2 single-point energy (fzc, MO-basis \(\langle ab|cd \rangle\) ) |
|
Compute the dipole, quadrupole, and traceless quadrupoles for water. |
|
H2O CISD/6-31G** Optimize Geometry by Energies |
|
MP2.5 cc-pVDZ gradient for the H2O molecule. |
|
Mk-MRCCSD single point. \(^3 \Sigma ^-\) O2 state described using the Ms = 0 component of the triplet. Uses ROHF triplet orbitals. |
|
Vibrational and thermo analysis of several water isotopologs. Demonstrates Hessian reuse for different temperatures and pressures but not for different isotopologs. |
|
UHF-CCSD(T) cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Z-matrix input. |
|
OMP2 cc-pVDZ energy for the NO radical |
|
td-camb3lyp with DiskDF and method/basis specification |
|
CI/MCSCF cc-pvDZ properties for Potassium nitrate (rocket fuel!) |
|
CONV SCF 6-31G analytical vs finite-difference tests Tests UHF hessian code for Ca != Cb |
|
SCF/cc-pVDZ optimization example with frozen cartesian |
|
Various gradients for a strained helium dimer and water molecule |
|
comparison of DF-MP2 and DLPNO-MP2 |
|
SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
|
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. |
|
Restricted DF-DCT ODC-12 energies with linearly dependent basis functions |
|
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. |
|
Benzene Dimer Out-of-Core HF/cc-pVDZ |
|
Various DCT analytic gradients for the O2 molecule with 6-31G basis set |
|
LCCD cc-pVDZ gradient for the NO radical |
|
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. |
|
DF-OMP3 cc-pVDZ energy for the H2O+ cation |
|
DF-OMP3 cc-pVDZ energy for the H2O molecule. |
|
Tests analytic CC2 gradients |
|
wB97X-D cc-pVDZ gradient of S22 HCN update df/pk_ref values due to new BraggSlater radii |
|
6-31G** H2O+ Test CISD Energy Point |
|
Frozen-core CCSD(T)/cc-pVDZ on C4H4N anion with disk ao algorithm |
|
F-SAPT0/jun-cc-pvdz procedure for methane dimer |
|
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) |
|
apply linear fragmentation algorithm to a water cluster |
|
Test of SFX2C-1e on water uncontracted cc-pVDZ-DK The reference numbers are from Lan Cheng’s implementation in Cfour |
|
Extrapolated water energies |
|
mtd/basis syntax examples |
|
Compute the IRC for HCN <-> NCH interconversion at the RHF/DZP level of theory. |
|
Tests OMP2 gradient in the presence of a dipole field |
|
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. |
|
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. |
|
Various constrained energy minimizations of HOOH with cc-pvdz RHF Internal-coordinate constraints in internal-coordinate optimizations. |
|
Mk-MRCCSD single point. \(^3 \Sigma ^-\) O2 state described using the Ms = 0 component of the triplet. Uses ROHF triplet orbitals. |
|
optimization with method defined via cbs |
|
RHF STO-3G dipole moment computation, performed by applying a finite electric field and numerical differentiation. |
|
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. |
|
OMP2 cc-pVDZ energy for the H2O 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. |
|
Finite difference of energies frequency, run in sow/reap mode. |
|
Test if the the guess read in the same basis converges. |
|
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. |
|
Various constrained energy minimizations of HOOH with cc-pvdz RHF. Cartesian-coordinate constrained optimizations of HOOH in Cartesians. |
|
cc3: RHF-CCSD/6-31G** H2O geometry optimization and vibrational frequency analysis by finite-differences of gradients |
|
RHF-CCSD/cc-pVDZ energy of H2O partitioned into pair energy contributions. |
|
SAPT0 with S^inf exch-disp20 |
|
6-31G H2O Test for coverage |
|
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. |
|
Test individual integral objects for correctness. |
|
Computation of NoCP-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
|
Test parsed and exotic calls to energy() like zapt4, mp2.5, and cisd are working |
|
Quick test of external potential in F-SAPT (see fsapt1 for a real example) |
|
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! |
|
RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = both, omega = (589 355 nm) |
|
CASSCF/6-31G** energy point |
|
Tests SCF gradient in the presence of a dipole field |
|
UHF STO-3G (Cartesian) and cc-pVDZ (spherical) water Hessian test, against Psi3 reference values. This test should match RHF values exactly |
|
RHF aug-cc-pVQZ energy for the BH molecule, with Cartesian input. Various gradients for a strained helium dimer and water molecule |
|
Tests the Psi4 SF-SAPT code |
|
OMP2.5 cc-pVDZ energy for the H2O molecule. |
|
Second-order SCF convergnece: Benzene |
|
Patch of a glycine with a methyl group, to make alanine, then DF-SCF energy calculation with the cc-pVDZ basis set |
|
6-31G** H2O Test CISD Energy Point |
|
OMP2 cc-pVDZ gradient for the NO radical |
|
CCSD/cc-pVDZ optical rotation calculation (both gauges) on Cartesian H2O2 |
|
DF-CCSD cc-pVDZ energy for the H2O molecule. |
|
OMP2 cc-pVDZ energy for the NO molecule. |
|
Vibrational and thermo analysis of water trimer (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
|
OLCCD cc-pVDZ energy with ROHF initial guess for the NO radical |
|
RHF-CCSD(T) cc-pVQZ frozen-core energy of the BH molecule, with Cartesian input. This version tests the FROZEN_DOCC option explicitly |
|
Matches Table II a-CCSD(T)/cc-pVDZ H2O @ 2.5 * Re value from Crawford and Stanton, IJQC 98, 601-611 (1998). |
|
6-31G** H2O Test RASSCF Energy Point will default to only singles and doubles in the active space |
|
EOM-CCSD/6-31g excited state transition data for water with two excited states per irrep |
|
6-31G** UHF CH2 3B1 optimization. Uses a Z-Matrix with dummy atoms, just for demo and testing purposes. |
|
DF-CCSD(AT) 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. |
|
SAPT(DFT) aug-cc-pVDZ computation for the water dimer interaction energy. |
|
Test computing values of basis functions (puream and non-puream) at points |
|
RHF-CCSD-LR/cc-pVDZ static polarizability of HOF |
|
Transition-state optimizations of HOOH to both torsional transition states. |
|
Finite difference optimization, run in sow/reap mode. |
|
SCF STO-3G geometry optimzation, with Z-matrix input, by finite-differences |
|
Single-point gradient, analytic and via finite-differences of 2-1A1 state of H2O with EOM-CCSD |
|
MBIS calculation on OH- (Expanded Arrays) |
|
6-31G H2O Test FCI Energy Point |
|
RASCI/6-31G** H2O Energy Point |
|
OLCCD cc-pVDZ freqs for C2H2 |
|
ROHF-CCSD(T) cc-pVDZ energy for the \(^2\Sigma^+\) state of the CN radical, with Z-matrix input. |
|
CCSD/cc-pVDZ dipole polarizability at two frequencies |
|
This is a shorter version if isapt1 - does not do cube plots. See isapt1 for full details |
|
CCSD/cc-pVDZ optical rotation calculation (length gauge only) on Z-mat H2O2 |
|
This checks that all energy methods can run with a minimal input and set symmetry. |
|
OMP3 cc-pVDZ energy for the H2O molecule |
|
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. |
|
DF-CCSDL cc-pVDZ energy for the H2O molecule. |
|
OMP3 cc-pVDZ gradient for the NO radical |
|
sapt example with orbital freezing with alkali metal and dMP2 |
|
SCF DZ finite difference frequencies by gradients for C4NH4 |
|
ZAPT(n)/6-31G NH2 Energy Point, with n=2-25 |
|
SCF STO-3G finite-differences frequencies from gradients for H2O |
|
EOM-CC2/cc-pVDZ on H2O2 with two excited states in each irrep |
|
CC3/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996) |
|
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. |
|
Computation of VMFC-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
|
DFT Functional Test |
|
Tests DF-MP2 gradient in the presence of a dipole field |
|
MBIS calculation on H2O |
|
Test QCISD(T) for H2O/cc-pvdz Energy |
|
Various constrained energy minimizations of HOOH with cc-pvdz RHF. Cartesian-coordinate constrained optimizations of HOOH in internals. |
|
test scf castup with custom basis sets |
|
DFT Functional Smoke Test |
|
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. |
|
OMP2 cc-pVDZ gradient for the H2O molecule. |
|
HF/cc-pVDZ many body energies of an arbitrary noble gas trimer complex Size vs cost tradeoff is rough here |
|
CASSCF/6-31G** energy point |
|
SCF STO-3G geometry optimzation, with Z-matrix input |
|
DFT custom functional test |
|
DF-MP2 cc-pVDZ gradients for the H2O molecule. |
|
LCCD cc-pVDZ gradient for the H2O molecule. |
|
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. |
|
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. |
|
Single point gradient of 1-1B2 state of H2O with EOM-CCSD |
|
Test case for Binding Energy of C4H5N (Pyrrole) with CO2 using MP2/def2-TZVPP |
|
DF SCF 6-31G analytical vs finite-difference tests Tests DF UHF hessian code for Ca != Cb |
|
Database calculation, run in sow/reap mode. |
|
Triple and Singlet Oxygen energy SOSCF, also tests non-symmetric density matrices |
|
Carbon/UHF Fractionally-Occupied SCF Test Case |
|
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. |
|
DF-BP86-D2 cc-pVDZ frozen core gradient of S22 HCN update ref gradient due to new BraggSlater radii |
|
Compute the IRC for HOOH torsional rotation at the RHF/DZP level of theory. |
|
Test FNO-QCISD(T) computation |
|
SCF cc-pVDZ geometry optimzation of ketene, starting from bent structure |
|
Test FNO-DF-CCSD(T) energy |
|
check mixing ECP and non-ECP orbital/fitting basis sets in a session |
|
run some BLAS benchmarks |
|
Various constrained energy minimizations of HOOH with cc-pvdz RHF. For “fixed” coordinates, the final value is provided by the user. |
|
6-31G H2O Test FCI Energy Point |
|
SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
|
Tests SAPT0-D corrections, with a variety of damping functions/parameters |
|
DCT calculation for the triplet O2 using DC-06 and DC-12. Only two-step algorithm is tested. |
|
UHF-CCSD(T) cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Z-matrix input. |
|
Mk-MRPT2 single point. \(^1A_1\) F2 state described using the Ms = 0 component of the singlet. Uses TCSCF singlet orbitals. |
|
DSD-PBEP86 S22 Ammonia test |
|
ROHF frontier orbitals of CH2(s) and CH2(t). |
|
RHF/cc-pvdz-decontract HCl single-point energy Testing the in line -decontract option for basis sets |
|
The multiple guesses for DCT amplitudes for ODC-12. |
|
CC3(UHF)/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996) |
|
DF-MP2 cc-pVDZ gradient for the NO molecule. |
|
DF-CCSD(T) cc-pVDZ energy for the H2O molecule. |
|
td-uhf test on triplet states of methylene (tda), wfn passing |
|
OMP3 cc-pVDZ gradient for the H2O molecule. |
|
sapt0 of charged system in ECP basis set |
|
6-31G** H2O Test RASSCF Energy Point will default to only singles and doubles in the active space |
|
DFT (hybrids) test of implementations in: hybrid_superfuncs.py |
|
incremental Cholesky filtered SCF |
|
Restricted DF-DCT ODC-12 gradient for ethylene with cc-pVDZ/cc-pVDZ-RI standard/auxiliary basis set |
|
force occupations in scf |
|
Mk-MRCCSD(T) single point. \(^1A_1\) CH2 state described using the Ms = 0 component of the singlet. Uses RHF singlet orbitals. |
|
Extrapolated water energies |
|
6-31G** H2O CCSD optimization by energies, with Z-Matrix input |
|
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. |
|
SCF DZ finite difference frequencies by energies for C4NH4 |
|
Mk-MRCCSD frequencies. \(^1A_1\) O$_3` state described using the Ms = 0 component of the singlet. Uses TCSCF orbitals. |
|
Analytic vs. finite difference DF-SCF frequency test for water. |
|
6-31G H2O Test FCI Energy Point |
|
Test frequencies by finite differences of energies for planar C4NH4 TS |
|
Numpy interface testing |
|
DF-MP2 cc-pVDZ gradients for the H2O molecule. |
|
B3LYP cc-pVDZ geometry optimzation of phenylacetylene, starting from not quite linear structure updated reference due to new BraggSlater radii |
|
OMP2 cc-pVDZ energy for the NO molecule. |
|
DFT (LDA/GGA) test of custom implementations in: gga_superfuncs.py |
|
DF-CCSD(T) cc-pVDZ gradients for the H2O molecule. |
|
RHF orbitals and density for water. |
|
RHF CCSD(T) aug-cc-pvtz frozen-core energy of C4NH4 Anion |
|
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. |
|
Cholesky filter a complete basis |
|
reproduces dipole moments in J.F. Stanton’s “biorthogonal” JCP paper |
|
MBIS calculation on H2O |
|
check that CC is returning the same values btwn CC*, FNOCC, and DFOCC modules |
|
UFH and B3LYP cc-pVQZ properties for the CH2 molecule. |
|
SCF cc-pVDZ geometry optimzation, with Z-matrix input |
|
SCF STO-3G finite-difference tests |
|
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. |
|
BH single points, checking that program can run multiple instances of DETCI in a single input, without an intervening clean() call |
|
RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = length, omega = (589 355 nm) |
|
External potential calculation involving a TIP3P water and a QM water for DFMP2. Finite different test of the gradient is performed to validate forces. |
|
td-wb97x excitation energies of singlet states of h2o, wfn passing |
|
Ne-Xe dimer MP2 energies with ECP, with electrons correlated then frozen. |
|
F-SAPT0/jun-cc-pvdz procedure for methane dimer |
|
RHF cc-pVQZ energy for the BH molecule, with Cartesian input. |
|
routing check on lccd, lccsd, cepa(0). |
|
SCS-OMP3 cc-pVDZ geometry optimization for the H2O molecule. |
|
DSD S22 Ammonia test |
|
Tests CCENERGY’s CCSD gradient in the presence of a dipole field |
|
Lithium test for coverage |
|
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) |
|
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) |
|
Tests all grid pruning options available and screening of small weights. Check against grid size. |
|
ROHF-CCSD cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Cartesian input. |
|
He Dimer VV10 functional test. notes: DFT_VV10_B/C overwrites the NL_DISPERSION_PARAMETERS tuple updated ‘bench’ reference values for new BraggSlater radii. |
|
MP2 with a PBE0 reference computation |
|
OMP2 cc-pVDZ energy for the NO molecule. |
|
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. |
|
DF-OMP3 cc-pVDZ gradients for the H2O+ cation. |
|
Test SFX2C-1e with a static electric field on He aug-cc-pVTZ |
|
RHF orbitals and density for water. |
|
Test FNO-DF-CCSD(T) energy |
|
File retention, docc, socc, and bond distances specified explicitly. |
|
cc-pvdz H2O Test ACPF Energy/Properties |
|
Various extrapolated optimization methods for the H2 molecule |
|
Scan fractional occupation of electrons updated values due to new BraggSlater radii |
|
DF-MP2 cc-pVDZ frozen core gradient of benzene, computed at the DF-SCF cc-pVDZ geometry |
|
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. |
|
6-31G** H2O Test CISD Energy Point with subspace collapse |
|
ROHF-CCSD cc-pVDZ energy for the \(^2\Sigma^+\) state of the CN radical |
|
td-uhf test on triplet states of methylene (rpa) |
|
DF-MP2 cc-pVDZ gradient for the NO molecule. |
|
MBIS calculation on OH radical |
|
6-31G** H2O+ Test CISD Energy Point |
|
OMP2 cc-pVDZ energy for the H2O molecule. |
|
Multi-fragment opt of C2h methane dimer with user-combined reference points. |
|
Test method/basis with disk_df |
|
EOM-CC3(UHF) on CH radical with user-specified basis and properties for particular root |
|
CASSCF/6-31G** energy point. Check energy with frozen core/virtual orbs. after semicanonicalization. |
|
OMP2.5 cc-pVDZ gradient for the H2O molecule. |
|
DF-MP2 frequency by difference of energies for H2O |
|
BH-H2+ FCI/cc-pVDZ Transition Dipole Moment |
|
Test if the the guess read in the same basis converges. |
|
ROHF-EOM-CCSD/DZ on the lowest two states of each irrep in \(^{3}B_1\) CH2. |
|
OMP3 cc-pCVDZ energy with ROHF initial guess for the NO radical |
|
CASSCF/6-31G** energy point |
|
External potential calculation involving a TIP3P water and a QM water. Finite different test of the gradient is performed to validate forces. |
|
OLCCD cc-pVDZ energy for the H2O molecule. |
|
Test that Python Molecule class processes geometry like psi4 Molecule class. |
|
MP2 cc-pVDZ gradient for the H2O molecule. |
|
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. |
|
OMP2.5 cc-pVDZ energy for the H2O molecule. |
|
DF-CCDL cc-pVDZ energy for the H2O molecule. |
|
RHF 6-31G** energy of water, using the MCSCF module and Z-matrix input. |
|
Example of state-averaged CASSCF for the C2 molecule |
|
DF-CCSD cc-pVDZ gradients for the H2O molecule. |
|
wB97X-D test for a large UKS molecule update ref gradient due to new BraggSlater radii |
|
ROHF stability analysis check for CN with cc-pVDZ. This test corresponds to the rohf-stab test from Psi3. |
|
UHF->UHF stability analysis test for BH with cc-pVDZ Test direct SCF with and without symmetry, test PK without symmetry |
|
Finite difference of gradients frequency, run in sow/reap mode. |
|
Example SAPT computation for ethene*ethine (i.e., ethylene*acetylene), test case 16 from the S22 database |
|
Various gradients for a strained helium dimer and water molecule |
|
Kr–Kr nocp energies with all-electron basis set to check frozen core |
|
Sample UHF/6-31G** CH2 computation |
|
Example potential energy surface scan and CP-correction for Ne2 |
|
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. |
|
TCSCF cc-pVDZ energy of asymmetrically displaced ozone, with Z-matrix input. |
|
DF-CCSD cc-pVDZ gradients for the H2O molecule. |
|
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 |
|
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. |
|
Omega optimization for LRC functional wB97 on water |
|
6-31G MP2 transition-state optimization with initial, computed Hessian. |
|
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. |
|
Test of SFX2C-1e on Water uncontracted cc-pVDZ The reference numbers are from Lan Cheng’s implementation in Cfour |
|
Analytic SVWN frequencies, compared to finite difference values |
|
cc-pvdz H2O Test CEPA(1) Energy |
|
SCF/sto-3g optimization with a hessian every step |
|
MP3 cc-pVDZ gradient for the H2O molecule. |
|
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. |
|
Compute three IP and 2 EA’s for the PH3 molecule |
|
A general test of the MintsHelper function |
|
Single point energies of multiple excited states with EOM-CCSD |
|
Convergence of many-body gradients of different BSSE schemes |
|
td-wb97x singlet excitation energies of methylene (tda) |
|
ROHF-CCSD/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients |
|
RHF-B-CCD(T)/6-31G** H2O single-point energy (fzc, MO-basis \(\langle ab|cd \rangle\)) |
|
EOM-CC3(ROHF) on CH radical with user-specified basis and properties for particular root |
|
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. |
|
DFT Functional Test |
|
CC2(RHF)/cc-pVDZ energy of H2O. |
|
testing aligner on enantiomers based on Table 1 of 10.1021/ci100219f aka J Chem Inf Model 2010 50(12) 2129-2140 |
|
meta-GGA gradients of water and ssh molecules reference gradients updated due to new BraggSlater radii |
|
DF-BP86-D2 cc-pVDZ frozen core gradient of S22 HCN updated ref gradient due to new BraggSlater radii |
|
A range-seperated gradient for SO2 to test disk algorithms by explicitly setting low memory |
|
MP2 cc-pvDZ properties for Nitrogen oxide |
|
6-31G** H2O Test CISD Energy Point |
|
Unrestricted DF-DCT ODC-12 gradient for O2 with cc-pVTZ/cc-pVTZ-RI standard/auxiliary basis set |
|
RI-SCF cc-pVTZ energy of water, with Z-matrix input and cc-pVTZ-RI auxilliary basis. |
|
RHF interaction energies using nbody and cbs parts of the driver Ne dimer with mp2/v[dt]z + d:ccsd(t)/vdz |
|
6-31G** H2O+ Test CISD Energy Point |
|
SCF DZ allene geometry optimzation, with Cartesian input |
|
Computation of CP-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
|
DF-OMP2.5 cc-pVDZ energy for the H2O+ cation |
|
This checks that all energy methods can run with a minimal input and set symmetry. |
|
H2 with tiny basis set, to test basis set parser’s handling of integers |
|
External potential calculation with one Ghost atom and one point charge at the same position. |
|
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. |
|
MP2.5 cc-pVDZ gradient for the NO radical |
|
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 |
|
OLCCD cc-pVDZ gradient for the NO radical |
|
Optimization followed by frequencies H2O HF/cc-pVDZ |
|
CCSD/sto-3g optical rotation calculation (both gauges) at two frequencies on methyloxirane |
|
Extrapolated energies with delta correction |
|
Vibrational and thermo analysis of several water isotopologs. Demonstrates Hessian reuse for different temperatures, pressures, and isotopologs |
|
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. |
|
MBIS calculation on ZnO |
|
check nonphysical masses possible |
|
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. |
|
Check that basis sets can be input with explicit angular momentum format |
|
Test of SAD/Cast-up (mainly not dying due to file weirdness) |
|
SCS-OMP2 cc-pVDZ geometry optimization for the H2O molecule. |
|
Frequencies for H2O B3LYP/6-31G* at optimized geometry |
|
DF-OMP2.5 cc-pVDZ gradients for the H2O+ cation. |
|
Sample UHF/cc-pVDZ H2O computation on a doublet cation, using RHF/cc-pVDZ orbitals for the closed-shell neutral as a guess |
|
Multilevel computation of water trimer energy (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
|
OMP2 cc-pVDZ energy with ROHF initial guess orbitals for the NO radical |
|
Sample HF/cc-pVDZ H2O computation |
|
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. |
|
ROHF-EOM-CCSD/DZ analytic gradient lowest \(^{2}B_1\) state of H2O+ (A1 excitation) |
|
Tests SAPT0-D corrections, with a variety of damping functions/parameters |
|
CCSD dipole with user-specified basis set |
|
CASSCF/6-31G** energy point |
|
OMP3 cc-pCVDZ energy with B3LYP initial guess for the NO radical |
|
Test fnocc with linear dependencies |
|
He2+ FCI/cc-pVDZ Transition Dipole Moment |
|
Test initial SCF guesses on FH and FH+ in cc-pVTZ basis |
|
Internal match to psi4, test to match to literature values in litref.in/litref.out |
|
ROHF-CCSD cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Cartesian input. |
|
Patch of a glycine with a methyl group, to make alanine, then DF-SCF energy calculation with the cc-pVDZ basis set |
|
check that methods can act on single atom |
|
Double-hybrid density functional B2PYLP. Reproduces portion of Table I in S. Grimme’s J. Chem. Phys 124 034108 (2006) paper defining the functional. |
|
RHF-CCSD 6-31G** all-electron optimization of the H2O molecule |
|
Test Gibbs free energies at 298 K of N2, H2O, and CH4. |
|
OMP2.5 cc-pVDZ gradient for the NO radical |
|
Test of all different algorithms and reference types for SCF, on singlet and triplet O2, using the cc-pVTZ basis set. |
|
CASSCF/6-31G** energy point |
|
Single point energies of multiple excited states with EOM-CCSD |
|
Multi-fragment opt of C2h methane dimer with user-combined reference points. |
|
Single point gradient of 1-2B1 state of H2O+ with EOM-CCSD |
|
ROHF 6-31G** energy of the \(^{3}B_1\) state of CH2, with Z-matrix input. The occupations are specified explicitly. |
|
SOS-OMP3 cc-pVDZ geometry optimization for the H2O molecule. |
|
This checks that all energy methods can run with a minimal input and set symmetry. |
|
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 |
|
CC2(UHF)/cc-pVDZ energy of H2O+. |
|
6-31G H2O Test FCI Energy Point |
|
DF-OMP3 cc-pVDZ gradients for the H2O molecule. |
|
Tests RHF CCSD(T)gradients |
|
test FCIDUMP functionality for rhf/uhf |
|
Check that C++ Molecule class and qcdb molecule class are reading molecule input strings identically |
|
DF-MP2 frequency by difference of energies for H2O |
|
Triple and Singlet Oxygen energy SOSCF, also tests non-symmetric density matrices |
|
DF-OMP2.5 cc-pVDZ gradients for the H2O molecule. |
|
OMP2 cc-pVDZ energy for the NO molecule. |
|
cc-pvdz H2O Test coupled-pair CISD against DETCI CISD |
|
Extrapolated water energies |
|
DFT Functional Test all values update for new BraggSlater radii |
|
RHF CCSD(T) STO-3G frozen-core energy of C4NH4 Anion |
|
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. |
|
Water-Argon complex with ECP present; check of energies and forces. |
|
CCSD Response for H2O2 |
|
SOS-OMP2 cc-pVDZ geometry optimization for the H2O molecule. |
|
apply linear fragmentation algorithm to a water cluster |
|
Optimize H2O HF/cc-pVDZ |
|
DF-OMP2 cc-pVDZ gradients for the H2O molecule. |
|
DF-CCD cc-pVDZ energy for the H2O molecule. |
|
Various basis set extrapolation tests |
|
Gradient regularized asymptotic correction (GRAC) test. |
|
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. |
|
check all variety of options parsing |
|
Benzene Dimer DF-HF/cc-pVDZ |
|
ROHF-CCSD(T) cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Cartesian input. |
|
CASSCF/6-31G** energy point |
|
MBIS calculation on NaCl |
|
UHF and broken-symmetry UHF energy for molecular hydrogen. |
|
ADC(2)/aug-cc-pVDZ on two water molecules that are distant from 1000 angstroms from each other |
|
DCT calculation for the triplet O2 using ODC-06 and ODC-12 functionals. Only simultaneous algorithm is tested. |
|
A very quick correctness test of F-SAPT (see fsapt1 for a real example) |
|
SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
|
Superficial test of PubChem interface |
|
OMP2 cc-pVDZ energy for the H2O molecule. |
|
test roundtrip-ness of dict repr for psi4.core.Molecule and qcdb.Molecule |
|
ROHF-EOM-CCSD/DZ analytic gradient lowest \(^{2}A_1\) excited state of H2O+ (B1 excitation) |
|
DF-SCF cc-pVDZ multipole moments of benzene, up to 7th order and electrostatic potentials evaluated at the nuclear coordinates |
|
DF-OMP2.5 cc-pVDZ energy for the H2O molecule. |
|
conventional and density-fitting mp2 test of mp2 itself and setting scs-mp2 |
|
Accesses basis sets, databases, plugins, and executables in non-install locations |
|
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. |
|
EOM-CC3/cc-pVTZ on H2O |
|
RHF STO-3G (Cartesian) and cc-pVDZ (spherical) water Hessian test, against Psi3 reference values. |
|
OLCCD cc-pVDZ energy with B3LYP initial guess for the NO radical |
|
comparison of DF-MP2 and DLPNO-MP2 with a CBS extrapolation |
|
SCF STO-3G finite-difference frequencies from energies for H2O |
|
Tests RHF CCSD(T)gradients |
|
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. |
|
usapt example with empty beta |
|
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. |
|
Test SCF dipole derivatives against old Psi3 reference values |
|
Spectroscopic constants of H2, and the full ci cc-pVTZ level of theory |
|
SCF cc-pVTZ geometry optimzation, with Z-matrix input |
|
Example of state-averaged CASSCF for the C2 molecule see C. D. Sherrill and P. Piecuch, J. Chem. Phys. 122, 124104 (2005) |
|
ADC(2)/6-31G** on H2O using builtin ADC module |
|
All-electron MP2 6-31G** geometry optimization of water |
|
Check flavors of B3LYP (b3lyp3/b3lyp5) against other programs |
|
Frozen-fragment opt of C2h methane dimer with user-combined reference points. |
|
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. |
|
OMP2 cc-pVDZ energy for the H2O molecule. |
|
usapt example with empty beta due to frozen core |
|
RHF-CC2-LR/cc-pVDZ dynamic polarizabilities of HOF molecule. |
|
Test omega is setable updated wb97x_20,wb97x_03 to account for new BraggSlater radii |
|
SAPT0 aug-cc-pVTZ computation of the charge transfer energy of the water dimer. |
|
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. |
|
RHF-EOM-CC2/cc-pVDZ lowest two states of each symmetry of H2O. |
|
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) |
|
Electrostatic potential and electric field evaluated on a grid around water. |
|
RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = both, omega = (589 355 nm) |
|
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. |
|
UHF-CCSD(T)/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients |
|
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. |
|
RHF-CC2-LR/cc-pVDZ static polarizabilities of HOF molecule. |
|
Tests RHF/ROHF/UHF SCF gradients |
