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 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 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. CH2 state described using the Ms = 0 component of the singlet. Uses RHF singlet orbitals.
mcscf1	ROHF 6-31G** energy of the 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 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. 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 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. 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 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 state of the CN radical
cc8c	ROHF-CCSD cc-pVDZ frozen-core energy for the 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 )
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 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 CH2 single-point energy (fzc, MO-basis )
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 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. 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 excited state of H2O+ (B1 excitation)
opt4	SCF cc-pVTZ geometry optimzation, with Z-matrix input
cc13a	UHF-CCSD(T)/cc-pVDZ 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. 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 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 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 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 geom from Olsen et al., JCP 104, 8007 (1996)
cc9a	ROHF-CCSD(T) cc-pVDZ energy for the 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 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. 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.