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Test Suite and Sample InputsΒΆ

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 make tests in the compilation directory. Sample input files can be found in the the psi4/samples subdirectory of the top-level Psi directory. The samples and a brief description are provided below.

Input File Description
scf2 RI-SCF cc-pVTZ energy of water, with Z-matrix input and cc-pVTZ-RI auxilliary basis.
cc22 ROHF-EOM-CCSD/DZ on the lowest two states of each irrep in ^{3}B_1 CH2.
mcscf2 TCSCF cc-pVDZ energy of asymmetrically displaced ozone, with Z-matrix input.
min_input This checks that all energy methods can run with a minimal input and set symmetry.
cc25 Single point gradient of 1-2B2 state of H2O+ with EOM-CCSD
fd-gradient SCF STO-3G finite-difference tests
scf6 Tests RHF/ROHF/UHF SCF gradients
psimrcc-ccsd_t-3 Mk-MRCCSD(T) single point. ^1A_1 CH2 state described using the Ms = 0 component of the singlet. Uses RHF singlet orbitals.
mcscf1 ROHF 6-31G** energy of the ^{3}B_1 state of CH2, with Z-matrix input. The occupations are specified explicitly.
sapt5 SAPT0 aug-cc-pVTZ computation of the charge transfer energy of the water dimer.
adc2 ADC/aug-cc-pVDZ on two water molecules that are distant from 1000 angstroms from each other
cc40 RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = length, omega = (589 355 nm)
dcft2 DCFT-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.
cc32 CC3/cc-pVDZ H2O R_e geom from Olsen et al., JCP 104, 8007 (1996)
tu1-h2o-energy Sample HF/cc-pVDZ H2O computation
dcft4 DCFT calculation for the HF+ using DCFT-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.
fci-h2o 6-31G H2O Test FCI Energy Point
psimrcc-pt2 Mk-MRPT2 single point. ^1A_1 F2 state described using the Ms = 0 component of the singlet. Uses TCSCF singlet orbitals.
cc46 EOM-CC2/cc-pVDZ on H2O2 with two excited states in each irrep
mints4 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.
fd-freq-gradient-large SCF DZ finite difference frequencies by energies for C4NH4
dft1-alt DFT Functional Test
cc48 reproduces dipole moments in J.F. Stanton’s “biorthogonal” JCP paper
cc28 CCSD/cc-pVDZ optical rotation calculation (length gauge only) on Z-mat H2O2
cc6 Frozen-core CCSD(T)/cc-pVDZ on C4H4N anion with disk ao algorithm
plugin_test_matrix Plugin_test_matrix test input
cc8 UHF-CCSD(T) cc-pVDZ frozen-core energy for the ^2\Sigma^+ state of the CN radical, with Z-matrix input.
rasci-ne 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.
cc5a RHF CCSD(T) STO-3G frozen-core energy of C4NH4 Anion
pywrap_cbs1 Various basis set extrapolation tests
mcscf3 RHF 6-31G** energy of water, using the MCSCF module and Z-matrix input.
frac Carbon/UHF Fractionally-Occupied SCF Test Case
psimrcc-sp1 Mk-MRCCSD single point. ^3 \Sigma ^- O2 state described using the Ms = 0 component of the triplet. Uses ROHF triplet orbitals.
fd-freq-gradient STO-3G frequencies for H2O by finite-differences of gradients
cc13 UHF-CCSD/cc-pVDZ ^{3}B_1 CH2 geometry optimization via analytic gradients
cc34 RHF-CCSD/cc-pVDZ energy of H2O partitioned into pair energy contributions.
cisd-opt-fd H2O CISD/6-31G** Optimize Geometry by Energies
mrcc1 CCSDT cc-pVDZ energy for the H2O molecule using MRCC
cc49 EOM-CC3(UHF) on CH radical with user-specified basis and properties for particular root
cc41 RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = both, omega = (589 355 nm)
sapt1 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.
cc39 RHF-CC2-LR/cc-pVDZ dynamic polarizabilities of HOF molecule.
cisd-h2o+-2 6-31G** H2O+ Test CISD Energy Point
mints2 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.
pywrap_db1 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.
opt2-fd SCF DZ allene geometry optimzation, with Cartesian input
sapt2 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.
cc19 CCSD/cc-pVDZ dipole polarizability at two frequencies
plugin_libfock LibFock test input
cc4 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.
cc10 ROHF-CCSD cc-pVDZ energy for the ^2\Sigma^+ state of the CN radical
cc8c ROHF-CCSD cc-pVDZ frozen-core energy for the ^2\Sigma^+ state of the CN radical, with Cartesian input.
scf1 RHF cc-pVQZ energy for the BH molecule, with Cartesian input.
cisd-h2o+-0 6-31G** H2O+ Test CISD Energy Point
cc43 RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = both, omega = (589 355 nm)
cc27 Single point gradient of 1-1B2 state of H2O with EOM-CCSD
cisd-sp-2 6-31G** H2O Test CISD Energy Point
pywrap_db2 Database calculation with psi4-generated input. Should not be used as a model input file but as a canary to avoid breaking database/input parser dependencies.
opt1 SCF STO-3G geometry optimzation, with Z-matrix input
dft2 DFT Functional Test
cc15 RHF-B-CCD(T)/6-31G** H2O single-point energy (fzc, MO-basis \langle ab|cd \rangle)
dft1 DFT Functional Test
cc18 RHF-CCSD-LR/cc-pVDZ static polarizability of HOF
mom Maximum Overlap Method (MOM) Test. MOM is designed to stabilize SCF convergence and to target excited Slater determinants directly.
fci-h2o-fzcv 6-31G H2O Test FCI Energy Point
fd-freq-energy SCF STO-3G finite-difference frequencies from energies
dcft5 DCFT-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.
opt2 SCF DZ allene geometry optimzation, with Cartesian input
scf11-freq-from-energies Test frequencies by finite differences of energies for planar C4NH4 TS
opt5 6-31G** UHF CH2 3B1 optimization
cc23 ROHF-EOM-CCSD/DZ analytic gradient lowest ^{2}B_1 state of H2O+ (A1 excitation)
cc26 Single-point gradient, analytic and via finite-differences of 2-1A1 state of H2O with EOM-CCSD
fci-tdm He2+ FCI/cc-pVDZ Transition Dipole Moment
rasci-c2-active 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
docs_dft This test is used to construct the documentation; it is not suitable for emulation by users.
tu2-ch2-energy Sample UHF/6-31G** CH2 computation
cc16 UHF-B-CCD(T)/cc-pVDZ ^{3}B_1 CH2 single-point energy (fzc, MO-basis \langle ab|cd \rangle )
sapt4 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.
cc47 EOM-CCSD/cc-pVDZ on H2O2 with two excited states in each irrep
scf3 are specified explicitly.
cc52 CCSD Response for H2O2
cc50 EOM-CC3(ROHF) on CH radical with user-specified basis and properties for particular root
cc12 Single point energies of multiple excited states with EOM-CCSD
cisd-sp 6-31G** H2O Test CISD Energy Point
mrcc4 CCSDT cc-pVDZ optimization and frequencies for the H2O molecule using MRCC
props1 RHF STO-3G dipole moment computation, performed by applying a finite electric field and numerical differentiation.
cc42 RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = length, omega = (589 355 nm)
fci-dipole 6-31G H2O Test FCI Energy Point
docs_psimod This test is used to construct the documentation; it is not suitable for emulation by users.
tu4-h2o-freq Frequencies for H2O HF/cc-pVDZ at optimized geometry
dfmp2_1 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.
dcft3 DCFT-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.
cc4a RHF-CCSD(T) cc-pVQZ frozen-core energy of the BH molecule, with Cartesian input. This version tests the FROZEN_DOCC option explicitly
cisd-h2o+-1 6-31G** H2O+ Test CISD Energy Point
cc8b ROHF-CCSD cc-pVDZ frozen-core energy for the ^2\Sigma^+ state of the CN radical, with Cartesian input.
mints3 Test individual integral objects for correctness.
cc2 6-31G** H2O CCSD optimization by energies, with Z-Matrix input
cc45 RHF-EOM-CC2/cc-pVDZ lowest two states of each symmetry of H2O.
fci-tdm-2 BH-H2+ FCI/cc-pVDZ Transition Dipole Moment
psimrcc-ccsd_t-2 Mk-MRCCSD(T) single point. ^1A_1 CH2 state described using the Ms = 0 component of the singlet. Uses RHF singlet orbitals.
sad1 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.
rasci-h2o RASCI/6-31G** H2O Energy Point
cc17 Single point energies of multiple excited states with EOM-CCSD
tu3-h2o-opt Optimize H2O HF/cc-pVDZ
mrcc2 CCSDT(Q) cc-pVDZ energy for the H2O molecule using MRCC. This example builds up from CCSD. First CCSD, then CCSDT, finally CCSDT(Q).
cc21 ROHF-EOM-CCSD/DZ analytic gradient lowest ^{2}A_1 excited state of H2O+ (B1 excitation)
opt4 SCF cc-pVTZ geometry optimzation, with Z-matrix input
cc13a UHF-CCSD(T)/cc-pVDZ ^{3}B_1 CH2 geometry optimization via analytic gradients
mpn-bh 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)
cc38 RHF-CC2-LR/cc-pVDZ static polarizabilities of HOF molecule.
mrcc3 CCSD(T) cc-pVDZ geometry optimization for the H2O molecule using MRCC.
pywrap_alias Test parsed and exotic calls to energy() like zapt4, mp2.5, and cisd are working
opt3 SCF cc-pVDZ geometry optimzation, with Z-matrix input
cc3 cc3: RHF-CCSD/6-31G** H2O geometry optimization and vibrational frequency analysis by finite-differences of gradients
scf-bz2 Benzene Dimer Out-of-Core HF/cc-pVDZ
cc51 EOM-CC3/cc-pVTZ on H2O
fci-h2o-2 6-31G H2O Test FCI Energy Point
cc31 CCSD/sto-3g optical rotation calculation (both gauges) at two frequencies on methyloxirane
psimrcc-ccsd_t-1 Mk-MRCCSD(T) single point. ^1A_1 CH2 state described using the Ms = 0 component of the singlet. Uses RHF singlet orbitals.
cc11 Frozen-core CCSD(ROHF)/cc-pVDZ on CN radical with disk-based AO algorithm
fd-freq-energy-large SCF DZ finite difference frequencies by energies for C4NH4
cc33 CC3(UHF)/cc-pVDZ H2O R_e geom from Olsen et al., JCP 104, 8007 (1996)
tu6-cp-ne2 Example potential energy surface scan and CP-correction for Ne2
pywrap_all 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.
cc30 CCSD/sto-3g optical rotation calculation (length gauge only) at two frequencies on methyloxirane
sapt3 SAPT2+3 aug-cc-pVDZ computation of the water dimer interaction energy, using the aug-cc-pVDZ-JKFIT DF basis for SCF and aug-cc-pVDZ-RI for SAPT.
scf5 Test of all different algorithms and reference types for SCF, on singlet and triplet O2, using the cc-pVTZ basis set.
cc8a ROHF-CCSD(T) cc-pVDZ frozen-core energy for the ^2\Sigma^+ state of the CN radical, with Cartesian input.
opt1-fd SCF STO-3G geometry optimzation, with Z-matrix input, by finite-differences
castup1 Test of SAD/Cast-up (mainly not dying due to file weirdness)
adc1 ADC/6-31G** on H2O
cc9 UHF-CCSD(T) cc-pVDZ frozen-core energy for the ^2\Sigma^+ state of the CN radical, with Z-matrix input.
pubchem1 Benzene vertical singlet-triplet energy difference computation, using the PubChem database to obtain the initial geometry, at the UHF an ROHF levels of theory.
cc44 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.
cc35 CC3(ROHF)/cc-pVDZ H2O R_e geom from Olsen et al., JCP 104, 8007 (1996)
cc9a ROHF-CCSD(T) cc-pVDZ energy for the ^2\Sigma^+ state of the CN radical, with Z-matrix input.
cc1 RHF-CCSD 6-31G** all-electron optimization of the H2O molecule
scf4 RHF cc-pVDZ energy for water, automatically scanning the symmetric stretch and bending coordinates using Python’s built-in loop mechanisms. The geometry is apecified 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.
cisd-h2o-clpse 6-31G** H2O Test CISD Energy Point with subspace collapse
dfmp2_2 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.
cc24 Single point gradient of 1-2B1 state of H2O+ with EOM-CCSD
cc14 ROHF-CCSD/cc-pVDZ ^{3}B_1 CH2 geometry optimization via analytic gradients
cc29 CCSD/cc-pVDZ optical rotation calculation (both gauges) on Cartesian H2O2
dfscf-bz2 Benzene Dimer DF-HF/cc-pVDZ
matrix1 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.
cc36 CC2(RHF)/cc-pVDZ energy of H2O.
mp2_1 All-electron MP2 6-31G** geometry optimization of water
cc37 CC2(UHF)/cc-pVDZ energy of H2O+.
psimrcc-ccsd_t-4 Mk-MRCCSD(T) single point. ^1A_1 O$_3` state described using the Ms = 0 component of the singlet. Uses TCSCF orbitals.
zaptn-nh2 ZAPT(n)/6-31G NH2 Energy Point, with n=2-25
cc5 RHF CCSD(T) aug-cc-pvtz frozen-core energy of C4NH4 Anion
mints1 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.
props2 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.
tu5-sapt Example SAPT computation for ethene*ethine (i.e., ethylene*acetylene), test case 16 from the S22 database
dcft1 DCFT-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 MO Basis.

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