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 on the Wiki. 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.

Sample inputs accessible through interfaced executables are bulleted below.

Sample inputs for Psi4 as distributed are below.

Input File	Description
zaptn-nh2	ZAPT(n)/6-31G NH2 Energy Point, with n=2-25
tu6-cp-ne2	Example potential energy surface scan and CP-correction for Ne2
tu5-sapt	Example SAPT computation for etheneethine (i.e., ethyleneacetylene), test case 16 from the S22 database
tu4-h2o-freq	Optimization followed by frequencies H2O HF/cc-pVDZ
tu3-h2o-opt	Optimize H2O HF/cc-pVDZ
tu2-ch2-energy	Sample UHF/6-31G** CH2 computation
tu1-h2o-energy	Sample HF/cc-pVDZ H2O computation
stability1	UHF->UHF stability analysis test for BH with cc-pVDZ
scf6	Tests RHF/ROHF/UHF SCF gradients
scf5	Test of all different algorithms and reference types for SCF, on singlet and triplet O2, using the cc-pVTZ basis set.
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 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.
scf3	are specified explicitly.
scf2	RI-SCF cc-pVTZ energy of water, with Z-matrix input and cc-pVTZ-RI auxilliary basis.
scf11-freq-from-energies	Test frequencies by finite differences of energies for planar C4NH4 TS
scf1	RHF cc-pVQZ energy for the BH molecule, with Cartesian input.
scf-guess-read	Sample UHF/cc-pVDZ H2O computation on a doublet cation, using RHF/cc-pVDZ orbitals for the closed-shell neutral as a guess
scf-bz2	Benzene Dimer Out-of-Core HF/cc-pVDZ
scf-bs	UHF and broken-symmetry UHF energy for molecular hydrogen.
sapt5	SAPT0 aug-cc-pVTZ computation of the charge transfer energy of the water dimer.
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.
sapt3	SAPT2+3(CCD) 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.
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.
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.
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.
rasscf-sp	6-31G** H2O Test RASSCF Energy Point will default to only singles and doubles in the active space
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.
rasci-h2o	RASCI/6-31G** H2O Energy Point
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
pywrap-opt-sowreap	Finite difference optimization, run in sow/reap mode.
pywrap-molecule	Check that C++ Molecule class and qcdb molecule class are reading molecule input strings identically
pywrap-freq-e-sowreap	Finite difference of energies frequency, run in sow/reap mode.
pywrap-db3	Test that Python Molecule class processes geometry like psi4 Molecule class.
pywrap-db2	Database calculation, run in sow/reap mode.
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.
pywrap-checkrun-uhf	This checks that all energy methods can run with a minimal input and set symmetry.
pywrap-checkrun-rohf	This checks that all energy methods can run with a minimal input and set symmetry.
pywrap-checkrun-rhf	This checks that all energy methods can run with a minimal input and set symmetry.
pywrap-checkrun-convcrit	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.
pywrap-cbs1	Various basis set extrapolation tests
pywrap-basis	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.
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.
pywrap-alias	Test parsed and exotic calls to energy() like zapt4, mp2.5, and cisd are working
pubchem2	Superficial test of PubChem interface
pubchem1	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.
psithon2	Accesses basis sets, databases, plugins, and executables in non-install locations
psithon1	Spectroscopic constants of H2, and the full ci cc-pVTZ level of theory
psimrcc-sp1	Mk-MRCCSD single point. $^3 \Sigma ^-$ O2 state described using the Ms = 0 component of the triplet. Uses ROHF triplet orbitals.
psimrcc-pt2	Mk-MRPT2 single point. $^1A_1$ F2 state described using the Ms = 0 component of the singlet. Uses TCSCF singlet orbitals.
psimrcc-fd-freq2	Mk-MRCCSD frequencies. $^1A_1$ O$_3` state described using the Ms = 0 component of the singlet. Uses TCSCF orbitals.
psimrcc-fd-freq1	Mk-MRCCSD single point. $^3 \Sigma ^-$ O2 state described using the Ms = 0 component of the triplet. Uses ROHF triplet orbitals.
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.
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.
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.
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.
props3	DF-SCF cc-pVDZ multipole moments of benzene, up to 7th order and electrostatic potentials evaluated at the nuclear coordinates
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.
props1	RHF STO-3G dipole moment computation, performed by applying a finite electric field and numerical differentiation.
pcm_scf	pcm
pcm_dft	pcm
opt7	Various constrained energy minimizations of HOOH with cc-pvdz RHF. For the “frozen” bonds, angles and dihedrals, these coordinates are constrained to remain at their initial values. For “fixed” bonds, angles, or dihedrals, the equilibrium (final) value of the coordinate is provided by the user.
opt6	Various constrained energy minimizations of HOOH with cc-pvdz RHF
opt5	6-31G** UHF CH2 3B1 optimization. Uses a Z-Matrix with dummy atoms, just for demo and testing purposes.
opt4	SCF cc-pVTZ geometry optimzation, with Z-matrix input
opt3	SCF cc-pVDZ geometry optimzation, with Z-matrix input
opt2	SCF DZ allene geometry optimzation, with Cartesian input
opt2-fd	SCF DZ allene geometry optimzation, with Cartesian input
opt1	SCF STO-3G geometry optimzation, with Z-matrix input
opt1-fd	SCF STO-3G geometry optimzation, with Z-matrix input, by finite-differences
omp3-grad2	OMP3 cc-pVDZ gradient for the NO radical
omp3-grad1	OMP3 cc-pVDZ gradient for the H2O molecule.
omp3-5	SOS-OMP3 cc-pVDZ geometry optimization for the H2O molecule.
omp3-4	SCS-OMP3 cc-pVDZ geometry optimization for the H2O molecule.
omp3-3	OMP3 cc-pVDZ energy with B3LYP initial guess for the NO radical
omp3-2	OMP3 cc-pVDZ energy with ROHF initial guess for the NO radical
omp3-1	OMP3 cc-pVDZ energy for the H2O molecule
omp2_5-grad2	OMP2.5 cc-pVDZ gradient for the NO radical
omp2_5-grad1	OMP2.5 cc-pVDZ gradient for the H2O molecule.
omp2_5-2	OMP2 cc-pVDZ energy for the H2O molecule.
omp2_5-1	OMP2 cc-pVDZ energy for the H2O molecule.
omp2-grad2	OMP2 cc-pVDZ gradient for the NO radical
omp2-grad1	OMP2 cc-pVDZ gradient for the H2O molecule.
omp2-5	SOS-OMP2 cc-pVDZ geometry optimization for the H2O molecule.
omp2-4	SCS-OMP2 cc-pVDZ geometry optimization for the H2O molecule.
omp2-3	OMP2 cc-pVDZ energy for the NO radical
omp2-2	OMP2 cc-pVDZ energy with ROHF initial guess orbitals for the NO radical
omp2-1	OMP2 cc-pVDZ energy for the H2O molecule.
ocepa3	OCEPA cc-pVDZ energy with ROHF initial guess for the NO radical
ocepa2	OCEPA cc-pVDZ energy with B3LYP initial guess for the NO radical
ocepa1	OCEPA cc-pVDZ energy for the H2O molecule.
ocepa-grad2	OCEPA cc-pVDZ gradient for the NO radical
ocepa-grad1	OCEPA cc-pVDZ gradient for the H2O molecule.
ocepa-freq1	OCEPA cc-pVDZ freqs for C2H2
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)
mp3-grad2	MP3 cc-pVDZ gradient for the NO radical
mp3-grad1	MP3 cc-pVDZ gradient for the H2O molecule.
mp2_5-grad2	MP2.5 cc-pVDZ gradient for the NO radical
mp2_5-grad1	MP2.5 cc-pVDZ gradient for the H2O molecule.
mp2-grad2	MP2 cc-pVDZ gradient for the NO radical
mp2-grad1	MP2 cc-pVDZ gradient for the H2O molecule.
mp2-def2	Test case for Binding Energy of C4H5N (Pyrrole) with CO2 using MP2/def2-TZVPP
mp2-1	All-electron MP2 6-31G** geometry optimization of water
mom	Maximum Overlap Method (MOM) Test. MOM is designed to stabilize SCF convergence and to target excited Slater determinants directly.
mints9	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.
mints8	Patch of a glycine with a methyl group, to make alanine, then DF-SCF energy calculation with the cc-pVDZ basis set
mints6	Patch of a glycine with a methyl group, to make alanine, then DF-SCF energy calculation with the cc-pVDZ basis set
mints5	Tests to determine full point group symmetry. Currently, these only matter for the rotational symmetry number in thermodynamic computations.
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.
mints3	Test individual integral objects for correctness.
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.
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.
min_input	This checks that all energy methods can run with a minimal input and set symmetry.
mcscf3	RHF 6-31G** energy of water, using the MCSCF module and Z-matrix input.
mcscf2	TCSCF cc-pVDZ energy of asymmetrically displaced ozone, with Z-matrix input.
mcscf1	ROHF 6-31G** energy of the $^{3}B_1$ state of CH2, with Z-matrix input. The occupations are specified explicitly.
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.
large_atoms	Sample with post-Argon atoms
gibbs	Test Gibbs free energies at 298 K of N2, H2O, and CH4.
ghosts	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.
frac	Carbon/UHF Fractionally-Occupied SCF Test Case
fnocc4	Test FNO-DF-CCSD(T) energy
fnocc3	Test FNO-QCISD(T) computation
fnocc2	Test G2 method for H2O
fnocc1	Test QCISD(T) for H2O/cc-pvdz Energy
fd-gradient	SCF STO-3G finite-difference tests
fd-freq-gradient	STO-3G frequencies for H2O by finite-differences of gradients
fd-freq-gradient-large	SCF DZ finite difference frequencies by energies for C4NH4
fd-freq-energy	SCF STO-3G finite-difference frequencies from energies
fd-freq-energy-large	SCF DZ finite difference frequencies by energies for C4NH4
fci-tdm	He2+ FCI/cc-pVDZ Transition Dipole Moment
fci-tdm-2	BH-H2+ FCI/cc-pVDZ Transition Dipole Moment
fci-h2o	6-31G H2O Test FCI Energy Point
fci-h2o-fzcv	6-31G H2O Test FCI Energy Point
fci-h2o-2	6-31G H2O Test FCI Energy Point
fci-dipole	6-31G H2O Test FCI Energy Point
dft3	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.
dft2	DFT Functional Test
dft1	DFT Functional Test
dft1-alt	DFT Functional Test
dft-psivar	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
dft-pbe0-2	Internal match to psi4, test to match to literature values in litref.in/litref.out
dft-grad	DF-BP86-D2 cc-pVDZ frozen core gradient of S22 HCN
dft-freq	Frequencies for H2O B3LYP/6-31G* at optimized geometry
dft-dldf	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)
dft-b2plyp	Double-hybrid density functional B2PYLP. Reproduces portion of Table I in S. Grimme’s J. Chem. Phys 124 034108 (2006) paper defining the functional.
dfscf-bz2	Benzene Dimer DF-HF/cc-pVDZ
dfomp2-grad2	OMP2 cc-pVDZ energy for the NO molecule.
dfomp2-grad1	DF-OMP2 cc-pVDZ gradients for the H2O molecule.
dfomp2-4	OMP2 cc-pVDZ energy for the NO molecule.
dfomp2-3	OMP2 cc-pVDZ energy for the H2O molecule.
dfomp2-2	OMP2 cc-pVDZ energy for the NO molecule.
dfomp2-1	OMP2 cc-pVDZ energy for the H2O molecule.
dfmp2-grad4	DF-MP2 cc-pVDZ gradient for the NO molecule.
dfmp2-grad3	DF-MP2 cc-pVDZ gradients for the H2O molecule.
dfmp2-grad2	DF-MP2 cc-pVDZ gradient for the NO molecule.
dfmp2-grad1	DF-MP2 cc-pVDZ gradients for the H2O molecule.
dfmp2-4	conventional and density-fitting mp2 test of mp2 itself and setting scs-mp2
dfmp2-3	DF-MP2 cc-pVDZ frozen core gradient of benzene, computed at the DF-SCF cc-pVDZ geometry
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.
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.
dfccsdl1	DF-CCSDL cc-pVDZ energy for the H2O molecule.
dfccsd1	DF-CCSD cc-pVDZ energy for the H2O molecule.
dfccsd-grad1	DF-CCSD cc-pVDZ gradients for the H2O molecule.
dfccdl1	DF-CCDL cc-pVDZ energy for the H2O molecule.
dfccd1	DF-CCD cc-pVDZ energy for the H2O molecule.
dfccd-grad1	DF-CCSD cc-pVDZ gradients for the H2O molecule.
dcft9	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.
dcft8	DCFT 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.
dcft7	DCFT calculation for the triplet O2 using ODC-06 and ODC-12 functionals. Only simultaneous algorithm is tested.
dcft6	DCFT calculation for the triplet O2 using DC-06, DC-12 and CEPA0 functionals. Only two-step algorithm is tested.
dcft5	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.
dcft4	DCFT 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.
dcft3	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.
dcft2	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.
dcft1	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.
dcft-grad2	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.
dcft-grad1	DCFT DC-06 gradient for the O2 molecule with cc-pVDZ basis set
cubeprop	RHF orbitals and density for water.
cisd-sp	6-31G** H2O Test CISD Energy Point
cisd-sp-2	6-31G** H2O Test CISD Energy Point
cisd-opt-fd	H2O CISD/6-31G** Optimize Geometry by Energies
cisd-h2o-clpse	6-31G** H2O Test CISD Energy Point with subspace collapse
cisd-h2o+-2	6-31G** H2O+ Test CISD Energy Point
cisd-h2o+-1	6-31G** H2O+ Test CISD Energy Point
cisd-h2o+-0	6-31G** H2O+ Test CISD Energy Point
ci-multi	BH single points, checking that program can run multiple instances of DETCI in a single input, without an intervening clean() call
cepa3	cc-pvdz H2O Test coupled-pair CISD against DETCI CISD
cepa2	cc-pvdz H2O Test ACPF Energy/Properties
cepa1	cc-pvdz H2O Test CEPA(1) Energy
cepa0-grad2	CEPA cc-pVDZ gradient for the NO radical
cepa0-grad1	CEPA0 cc-pVDZ gradient for the H2O molecule.
cdomp2-2	OMP2 cc-pVDZ energy for the NO molecule.
cdomp2-1	OMP2 cc-pVDZ energy for the H2O molecule.
cc9a	ROHF-CCSD(T) cc-pVDZ energy for the $^2\Sigma^+$ state of the CN radical, with Z-matrix input.
cc9	UHF-CCSD(T) cc-pVDZ frozen-core energy for the $^2\Sigma^+$ state of the CN radical, with Z-matrix input.
cc8c	ROHF-CCSD cc-pVDZ frozen-core energy for the $^2\Sigma^+$ state of the CN radical, with Cartesian input.
cc8b	ROHF-CCSD cc-pVDZ frozen-core energy for the $^2\Sigma^+$ state of the CN radical, with Cartesian input.
cc8a	ROHF-CCSD(T) cc-pVDZ frozen-core energy for the $^2\Sigma^+$ state of the CN radical, with Cartesian input.
cc8	UHF-CCSD(T) cc-pVDZ frozen-core energy for the $^2\Sigma^+$ state of the CN radical, with Z-matrix input.
cc6	Frozen-core CCSD(T)/cc-pVDZ on C4H4N anion with disk ao algorithm
cc5a	RHF CCSD(T) STO-3G frozen-core energy of C4NH4 Anion
cc55	EOM-CCSD/6-31g excited state transition data for water with two excited states per irrep
cc54	CCSD dipole with user-specified basis set
cc53	Matches Table II a-CCSD(T)/cc-pVDZ H2O @ 2.5 * Re value from Crawford and Stanton, IJQC 98, 601-611 (1998).
cc52	CCSD Response for H2O2
cc51	EOM-CC3/cc-pVTZ on H2O
cc50	EOM-CC3(ROHF) on CH radical with user-specified basis and properties for particular root
cc5	RHF CCSD(T) aug-cc-pvtz frozen-core energy of C4NH4 Anion
cc4a	RHF-CCSD(T) cc-pVQZ frozen-core energy of the BH molecule, with Cartesian input. This version tests the FROZEN_DOCC option explicitly
cc49	EOM-CC3(UHF) on CH radical with user-specified basis and properties for particular root
cc48	reproduces dipole moments in J.F. Stanton’s “biorthogonal” JCP paper
cc47	EOM-CCSD/cc-pVDZ on H2O2 with two excited states in each irrep
cc46	EOM-CC2/cc-pVDZ on H2O2 with two excited states in each irrep
cc45	RHF-EOM-CC2/cc-pVDZ lowest two states of each symmetry of H2O.
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.
cc43	RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = both, omega = (589 355 nm)
cc42	RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = length, omega = (589 355 nm)
cc41	RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = both, omega = (589 355 nm)
cc40	RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = length, omega = (589 355 nm)
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.
cc39	RHF-CC2-LR/cc-pVDZ dynamic polarizabilities of HOF molecule.
cc38	RHF-CC2-LR/cc-pVDZ static polarizabilities of HOF molecule.
cc37	CC2(UHF)/cc-pVDZ energy of H2O+.
cc36	CC2(RHF)/cc-pVDZ energy of H2O.
cc35	CC3(ROHF)/cc-pVDZ H2O $R_e$ geom from Olsen et al., JCP 104, 8007 (1996)
cc34	RHF-CCSD/cc-pVDZ energy of H2O partitioned into pair energy contributions.
cc33	CC3(UHF)/cc-pVDZ H2O $R_e$ geom from Olsen et al., JCP 104, 8007 (1996)
cc32	CC3/cc-pVDZ H2O $R_e$ geom from Olsen et al., JCP 104, 8007 (1996)
cc31	CCSD/sto-3g optical rotation calculation (both gauges) at two frequencies on methyloxirane
cc30	CCSD/sto-3g optical rotation calculation (length gauge only) at two frequencies on methyloxirane
cc3	cc3: RHF-CCSD/6-31G** H2O geometry optimization and vibrational frequency analysis by finite-differences of gradients
cc29	CCSD/cc-pVDZ optical rotation calculation (both gauges) on Cartesian H2O2
cc28	CCSD/cc-pVDZ optical rotation calculation (length gauge only) on Z-mat H2O2
cc27	Single point gradient of 1-1B2 state of H2O with EOM-CCSD
cc26	Single-point gradient, analytic and via finite-differences of 2-1A1 state of H2O with EOM-CCSD
cc25	Single point gradient of 1-2B2 state of H2O+ with EOM-CCSD
cc24	Single point gradient of 1-2B1 state of H2O+ with EOM-CCSD
cc23	ROHF-EOM-CCSD/DZ analytic gradient lowest $^{2}B_1$ state of H2O+ (A1 excitation)
cc22	ROHF-EOM-CCSD/DZ on the lowest two states of each irrep in $^{3}B_1$ CH2.
cc21	ROHF-EOM-CCSD/DZ analytic gradient lowest $^{2}A_1$ excited state of H2O+ (B1 excitation)
cc2	6-31G** H2O CCSD optimization by energies, with Z-Matrix input
cc19	CCSD/cc-pVDZ dipole polarizability at two frequencies
cc18	RHF-CCSD-LR/cc-pVDZ static polarizability of HOF
cc17	Single point energies of multiple excited states with EOM-CCSD
cc16	UHF-B-CCD(T)/cc-pVDZ $^{3}B_1$ CH2 single-point energy (fzc, MO-basis $\langle ab\|cd \rangle$ )
cc15	RHF-B-CCD(T)/6-31G** H2O single-point energy (fzc, MO-basis $\langle ab\|cd \rangle$ )
cc14	ROHF-CCSD/cc-pVDZ $^{3}B_1$ CH2 geometry optimization via analytic gradients
cc13a	UHF-CCSD(T)/cc-pVDZ $^{3}B_1$ CH2 geometry optimization via analytic gradients
cc13	UHF-CCSD/cc-pVDZ $^{3}B_1$ CH2 geometry optimization via analytic gradients
cc12	Single point energies of multiple excited states with EOM-CCSD
cc11	Frozen-core CCSD(ROHF)/cc-pVDZ on CN radical with disk-based AO algorithm
cc10	ROHF-CCSD cc-pVDZ energy for the $^2\Sigma^+$ state of the CN radical
cc1	RHF-CCSD 6-31G** all-electron optimization of the H2O molecule
castup3	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.
castup2	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.
castup1	Test of SAD/Cast-up (mainly not dying due to file weirdness)
casscf-sp	CASSCF/6-31G** energy point
casscf-sa-sp	Example of state-averaged CASSCF for the C2 molecule see C. D. Sherrill and P. Piecuch, J. Chem. Phys. 122, 124104 (2005)
casscf-fzc-sp	CASSCF/6-31G** energy point
adc2	ADC/aug-cc-pVDZ on two water molecules that are distant from 1000 angstroms from each other
adc1	ADC/6-31G** on H2O

Test Suite and Sample Inputs¶

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