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.

• ADCC
• BRIANQC
• CFOUR
• CHEMPS2
• COOKBOOK
• DFTD3
• DKH
• LIBEFP
• ERD
• GCP
• GDMA
• GPU_DFCC
• JSON
• MRCC
• PCMSOLVER
• PSI4NUMPY
• PYTHON
• SIMINT
• SNSMP2
• V2RDM_CASSCF

Sample inputs for PSI4 as distributed are below.

Input File	Description
dft-custom-gga	DFT (LDA/GGA) test of custom implementations in: gga_superfuncs.py
mints5	Tests to determine full point group symmetry. Currently, these only matter for the rotational symmetry number in thermodynamic computations.
tdscf-5	td-camb3lyp with DiskDF and method/basis specification
scf-cholesky-basis	incremental Cholesky filtered SCF
cc8b	ROHF-CCSD cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Cartesian input.
rasscf-sp	6-31G** H2O Test RASSCF Energy Point will default to only singles and doubles in the active space
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.
sapt5	SAPT0 aug-cc-pVTZ computation of the charge transfer energy of the water dimer.
dfmp2-freq1	DF-MP2 frequency by difference of energies for H2O
mp2-property	MP2 cc-pvDZ properties for Nitrogen oxide
scf-upcast-custom-basis	test scf castup with custom basis sets
scf1	RHF cc-pVQZ energy for the BH molecule, with Cartesian input.
cisd-sp-2	6-31G** H2O Test CISD Energy Point
dlpnomp2-2	comparison of DF-MP2 and DLPNO-MP2 with a CBS extrapolation
cepa2	cc-pvdz H2O Test ACPF Energy/Properties
dfomp2-4	OMP2 cc-pVDZ energy for the NO molecule.
fnocc2	Test G2 method for H2O
dfomp3-1	DF-OMP3 cc-pVDZ energy for the H2O molecule.
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.
omp3-grad1	OMP3 cc-pVDZ gradient for the H2O molecule.
opt14	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.
opt-irc-1	Compute the IRC for HOOH torsional rotation at the RHF/DZP level of theory.
cc33	CC3(UHF)/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996)
sapt10	usapt example with empty beta due to frozen core
dct3	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.
props3	DF-SCF cc-pVDZ multipole moments of benzene, up to 7th order and electrostatic potentials evaluated at the nuclear coordinates
dfomp2-grad1	DF-OMP2 cc-pVDZ gradients for the H2O molecule.
explicit-am-basis	Check that basis sets can be input with explicit angular momentum format
scf-guess-read2	Test if the the guess read in the same basis converges.
dfmp2-4	conventional and density-fitting mp2 test of mp2 itself and setting scs-mp2
pywrap-checkrun-rhf	This checks that all energy methods can run with a minimal input and set symmetry.
cbs-xtpl-nbody	RHF interaction energies using nbody and cbs parts of the driver Ne dimer with mp2/v[dt]z + d:ccsd(t)/vdz
dfep2-2	Compute three IP and 2 EA’s for the PH3 molecule
mints8	Patch of a glycine with a methyl group, to make alanine, then DF-SCF energy calculation with the cc-pVDZ basis set
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.
cc54	CCSD dipole with user-specified basis set
dfccd-grad1	DF-CCSD cc-pVDZ gradients for the H2O molecule.
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.
fcidump	test FCIDUMP functionality for rhf/uhf
cc8c	ROHF-CCSD cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Cartesian input.
scf-hess3	CONV SCF 6-31G analytical vs finite-difference tests Tests UHF hessian code for Ca != Cb
cc27	Single point gradient of 1-1B2 state of H2O with EOM-CCSD
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.
scf-property	UFH and B3LYP cc-pVQZ properties for the CH2 molecule.
fsapt-diff1	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.
frac-traverse	Scan fractional occupation of electrons updated values due to new BraggSlater radii
cisd-h2o+-0	6-31G** H2O+ Test CISD Energy Point
omp2-3	OMP2 cc-pVDZ energy for the NO radical
omp2p5-grad2	OMP2.5 cc-pVDZ gradient for the NO radical
cc23	ROHF-EOM-CCSD/DZ analytic gradient lowest \(^{2}B_1\) state of H2O+ (A1 excitation)
sapt11	sapt example with orbital freezing with alkali metal and dMP2
fci-h2o	6-31G H2O Test FCI Energy Point
psimrcc-sp1	Mk-MRCCSD single point. \(^3 \Sigma ^-\) O2 state described using the Ms = 0 component of the triplet. Uses ROHF triplet orbitals.
scf5	Test of all different algorithms and reference types for SCF, on singlet and triplet O2, using the cc-pVTZ basis set.
dct8	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.
dft-vv10	He Dimer VV10 functional test. notes: DFT_VV10_B/C overwrites the NL_DISPERSION_PARAMETERS tuple updated ‘bench’ reference values for new BraggSlater radii.
dfmp2-grad5	Tests DF-MP2 gradient in the presence of a dipole field
opt6	Various constrained energy minimizations of HOOH with cc-pvdz RHF Internal-coordinate constraints in internal-coordinate optimizations.
molden2	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.
dfccsd-t-grad1	DF-CCSD(T) cc-pVDZ gradients for the H2O molecule.
dfmp2-grad2	DF-MP2 cc-pVDZ gradient for the NO molecule.
casscf-semi	CASSCF/6-31G** energy point. Check energy with frozen core/virtual orbs. after semicanonicalization.
dlpnomp2-1	comparison of DF-MP2 and DLPNO-MP2
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.
dfmp2-grad1	DF-MP2 cc-pVDZ gradients for the H2O molecule.
pywrap-cbs1	Various basis set extrapolation tests
dfmp2-ecp	Ne-Xe dimer MP2 energies with ECP, with electrons correlated then frozen.
scf3	File retention, docc, socc, and bond distances specified explicitly.
mbis-2	MBIS calculation on OH- (Expanded Arrays)
opt13	B3LYP cc-pVDZ geometry optimzation of phenylacetylene, starting from not quite linear structure updated reference due to new BraggSlater radii
cisd-h2o-clpse	6-31G** H2O Test CISD Energy Point with subspace collapse
mbis-3	MBIS calculation on OH radical
props1	RHF STO-3G dipole moment computation, performed by applying a finite electric field and numerical differentiation.
fnocc4	Test FNO-DF-CCSD(T) energy
cc42	RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = length, omega = (589 355 nm)
cbs-xtpl-energy	Extrapolated water energies
cc8	UHF-CCSD(T) cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Z-matrix input.
dft-dsd	DSD S22 Ammonia test
fsapt2	A very quick correctness test of F-SAPT (see fsapt1 for a real example)
dft-dens-cut	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!
casscf-fzc-sp	CASSCF/6-31G** energy point
isapt1	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)
pywrap-align-chiral	testing aligner on enantiomers based on Table 1 of 10.1021/ci100219f aka J Chem Inf Model 2010 50(12) 2129-2140
cisd-sp	6-31G** H2O Test CISD Energy Point
dft-grad-lr2	Tests CAM gradients with and without XC pieces to narrow grid error
dfccsd1	DF-CCSD cc-pVDZ energy for the H2O molecule.
adc1	ADC(2)/6-31G** on H2O using builtin ADC module
cc5	RHF CCSD(T) aug-cc-pvtz frozen-core energy of C4NH4 Anion
scf-uhf-grad-nobeta	UHF gradient for a one-electron system (no beta electrons).
cc24	Single point gradient of 1-2B1 state of H2O+ with EOM-CCSD
cc46	EOM-CC2/cc-pVDZ on H2O2 with two excited states in each irrep
dfccdl1	DF-CCDL cc-pVDZ energy for the H2O molecule.
omp2-5	SOS-OMP2 cc-pVDZ geometry optimization for the H2O molecule.
dft-grad-meta	meta-GGA gradients of water and ssh molecules reference gradients updated due to new BraggSlater radii
cc2	6-31G** H2O CCSD optimization by energies, with Z-Matrix input
dfomp3-2	DF-OMP3 cc-pVDZ energy for the H2O+ cation
freq-isotope2	Vibrational and thermo analysis of several water isotopologs. Demonstrates Hessian reuse for different temperatures, pressures, and isotopologs
fci-h2o-2	6-31G H2O Test FCI Energy Point
tu2-ch2-energy	Sample UHF/6-31G** CH2 computation
nbody-intermediates	HF/cc-pVDZ many body energies of an arbitrary noble gas trimer complex Size vs cost tradeoff is rough here
dft-freq	Frequencies for H2O B3LYP/6-31G* at optimized geometry
fnocc7	Test fnocc with linear dependencies
cisd-h2o+-2	6-31G** H2O+ Test CISD Energy Point
scf-response1	Compute the dipole, quadrupole, and traceless quadrupoles for water.
opt8	Various constrained energy minimizations of HOOH with cc-pvdz RHF. Cartesian-coordinate constrained optimizations of HOOH in Cartesians.
extern1	External potential calculation involving a TIP3P water and a QM water. Finite different test of the gradient is performed to validate forces.
nbody-vmfc-gradient	Computation of VMFC-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015))
dft-custom-mgga	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)
psimrcc-fd-freq2	Mk-MRCCSD frequencies. \(^1A_1\) O$_3` state described using the Ms = 0 component of the singlet. Uses TCSCF orbitals.
dct9	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.
freq-masses	check nonphysical masses possible
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.
dfomp2p5-grad2	DF-OMP2.5 cc-pVDZ gradients for the H2O+ cation.
decontract	RHF/cc-pvdz-decontract HCl single-point energy Testing the in line -decontract option for basis sets
mp3-grad1	MP3 cc-pVDZ gradient for the H2O molecule.
psimrcc-fd-freq1	Mk-MRCCSD single point. \(^3 \Sigma ^-\) O2 state described using the Ms = 0 component of the triplet. Uses ROHF triplet orbitals.
sapt-ecp	sapt0 of charged system in ECP basis set
dft-ghost	DFT Functional Test for Range-Seperated Hybrids and Ghost atoms
tu6-cp-ne2	Example potential energy surface scan and CP-correction for Ne2
opt-multi-dimer-c2h	Multi-fragment opt of C2h methane dimer with user-combined reference points.
gibbs	Test Gibbs free energies at 298 K of N2, H2O, and CH4.
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.
adc2	ADC(2)/aug-cc-pVDZ on two water molecules that are distant from 1000 angstroms from each other
cc41	RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = both, omega = (589 355 nm)
mp2-def2	Test case for Binding Energy of C4H5N (Pyrrole) with CO2 using MP2/def2-TZVPP
dft-reference	MP2 with a PBE0 reference computation
pywrap-bfs	apply linear fragmentation algorithm to a water cluster
castup1	Test of SAD/Cast-up (mainly not dying due to file weirdness)
mcscf1	ROHF 6-31G** energy of the \(^{3}B_1\) state of CH2, with Z-matrix input. The occupations are specified explicitly.
cbs-xtpl-opt	Various extrapolated optimization methods for the H2 molecule
dft-jk	DFT JK on-disk test
sapt-dft-lrc	SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms.
cbs-xtpl-alpha	Extrapolated water energies
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)
opt3	SCF cc-pVDZ geometry optimzation, with Z-matrix input
mcscf3	RHF 6-31G** energy of water, using the MCSCF module and Z-matrix input.
scf-dipder	Test SCF dipole derivatives against old Psi3 reference values
dfccsdat1	DF-CCSD(AT) cc-pVDZ energy for the H2O molecule.
pywrap-checkrun-rohf	This checks that all energy methods can run with a minimal input and set symmetry.
cc4a	RHF-CCSD(T) cc-pVQZ frozen-core energy of the BH molecule, with Cartesian input. This version tests the FROZEN_DOCC option explicitly
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 update ref_dft_2e/xc due to new BraggSlater radii
fci-tdm-2	BH-H2+ FCI/cc-pVDZ Transition Dipole Moment
mints-benchmark	run some BLAS benchmarks
mp2-grad1	MP2 cc-pVDZ gradient for the H2O molecule.
mints12	test roundtrip-ness of dict repr for psi4.core.Molecule and qcdb.Molecule
cc13c	Tests RHF CCSD(T)gradients
ao-casscf-sp	CASSCF/6-31G** energy point
x2c2	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
dft-freq-analytic	Analytic SVWN frequencies, compared to finite difference values
cc55	EOM-CCSD/6-31g excited state transition data for water with two excited states per irrep
dct5	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.
fnocc1	Test QCISD(T) for H2O/cc-pvdz Energy
ao-dfcasscf-sp	CASSCF/6-31G** energy point
opt5	6-31G** UHF CH2 3B1 optimization. Uses a Z-Matrix with dummy atoms, just for demo and testing purposes.
cc-module	check that CC is returning the same values btwn CC*, FNOCC, and DFOCC modules
tu4-h2o-freq	Optimization followed by frequencies H2O HF/cc-pVDZ
dct10	The multiple guesses for DCT amplitudes for ODC-12.
pubchem2	Superficial test of PubChem interface
dfmp2-grad3	DF-MP2 cc-pVDZ gradients for the H2O molecule.
cc26	Single-point gradient, analytic and via finite-differences of 2-1A1 state of H2O with EOM-CCSD
dfomp2-2	OMP2 cc-pVDZ energy for the NO molecule.
fnocc5	Test FNO-DF-CCSD(T) energy
cc29	CCSD/cc-pVDZ optical rotation calculation (both gauges) on Cartesian H2O2
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.
cc12	Single point energies of multiple excited states with EOM-CCSD
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
dfccsd-grad1	DF-CCSD cc-pVDZ gradients for the H2O molecule.
cc7	Tests CCENERGY’s CCSD gradient in the presence of a dipole field
cc25	Single point gradient of 1-2B2 state of H2O+ with EOM-CCSD
opt-freeze-coords	SCF/cc-pVDZ optimization example with frozen cartesian
sapt0-d	Tests SAPT0-D corrections, with a variety of damping functions/parameters
omp2-1	OMP2 cc-pVDZ energy for the H2O molecule.
tu1-h2o-energy	Sample HF/cc-pVDZ H2O computation
opt-multi-frozen-dimer-c2h	Frozen-fragment opt of C2h methane dimer with user-combined reference points.
dct1	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.
cc16	ROHF and UHF-B-CCD(T)/cc-pVDZ \(^{3}B_1\) CH2 single-point energy (fzc, MO-basis \(\langle ab|cd \rangle\) )
x2c3	Test of SFX2C-1e on Water uncontracted cc-pVDZ The reference numbers are from Lan Cheng’s implementation in Cfour
mp2-h	check that methods can act on single atom
sapt3	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.
fci-dipole	6-31G H2O Test FCI Energy Point
dfomp2p5-1	DF-OMP2.5 cc-pVDZ energy for the H2O molecule.
sapt-dft-api	SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms.
cbs-xtpl-wrapper	RHF aug-cc-pVQZ energy for the BH molecule, with Cartesian input. Various gradients for a strained helium dimer and water molecule
cc53	Matches Table II a-CCSD(T)/cc-pVDZ H2O @ 2.5 * Re value from Crawford and Stanton, IJQC 98, 601-611 (1998).
opt-multi-dimer-c1	Multi-fragment opt of C2h methane dimer with user-combined reference points.
olccd-freq1	OLCCD cc-pVDZ freqs for C2H2
cc6	Frozen-core CCSD(T)/cc-pVDZ on C4H4N anion with disk ao algorithm
rasci-h2o	RASCI/6-31G** H2O Energy Point
dfomp2-grad3	Tests OMP2 gradient in the presence of a dipole field
extern2	External potential calculation involving a TIP3P water and a QM water for DFMP2. Finite different test of the gradient is performed to validate forces.
cc35	CC3(ROHF)/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996)
dfomp2-1	OMP2 cc-pVDZ energy for the H2O molecule.
nbody-he-cluster	MP2/aug-cc-pv[DT]Z many body energies of an arbitrary Helium complex Size vs cost tradeoff is rough here
dft-grad-lr1	wB97X-D cc-pVDZ gradient of S22 HCN update df/pk_ref values due to new BraggSlater radii
opt1	SCF STO-3G geometry optimzation, with Z-matrix input
numpy-array-interface	Numpy interface testing
fsaptd-terms	F-SAPT0/jun-cc-pvdz procedure for methane dimer
pywrap-align	apply linear fragmentation algorithm to a water cluster
opt4	SCF cc-pVTZ geometry optimzation, with Z-matrix input
fsapt-ext-abc-au	analog of fsapt-ext-abc with molecule and external potentials in Bohr
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.
dct-grad1	Various DCT analytic gradients for the O2 molecule with 6-31G basis set
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.
dfcasscf-sp	CASSCF/6-31G** energy point
dft-grad2	DF-BP86-D2 cc-pVDZ frozen core gradient of S22 HCN updated ref gradient due to new BraggSlater radii
olccd-grad2	OLCCD cc-pVDZ gradient for the NO radical
nbody-convergence	Convergence of many-body gradients of different BSSE schemes
sapt-dft2	SAPT(DFT) aug-cc-pVDZ computation for the water dimer interaction energy.
cbs-xtpl-dict	Extrapolated water energies
cisd-h2o+-1	6-31G** H2O+ Test CISD Energy Point
olccd3	OLCCD cc-pVDZ energy with ROHF initial guess for the NO radical
pywrap-freq-g-sowreap	Finite difference of gradients frequency, run in sow/reap mode.
cc32	CC3/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996)
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.
dfcasscf-fzc-sp	CASSCF/6-31G** energy point
tu5-sapt	Example SAPT computation for ethene*ethine (i.e., ethylene*acetylene), test case 16 from the S22 database
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.
isapt2	This is a shorter version if isapt1 - does not do cube plots. See isapt1 for full details
dft-omega	Test omega is setable updated wb97x_20,wb97x_03 to account for new BraggSlater radii
dfomp3-grad1	DF-OMP3 cc-pVDZ gradients for the H2O molecule.
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.
cc5a	RHF CCSD(T) STO-3G frozen-core energy of C4NH4 Anion
omp3-4	SCS-OMP3 cc-pVDZ geometry optimization for the H2O molecule.
cc21	ROHF-EOM-CCSD/DZ analytic gradient lowest \(^{2}A_1\) excited state of H2O+ (B1 excitation)
dfrasscf-sp	6-31G** H2O Test RASSCF Energy Point will default to only singles and doubles in the active space
dft1	DFT Functional Test all values update for new BraggSlater radii
opt-full-hess-every	SCF/sto-3g optimization with a hessian every step
mints3	Test individual integral objects for correctness.
mp2-1	All-electron MP2 6-31G** geometry optimization of water
sapt8	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.
cc28	CCSD/cc-pVDZ optical rotation calculation (length gauge only) on Z-mat H2O2
fd-freq-gradient	SCF STO-3G finite-differences frequencies from gradients for H2O
dct-grad4	Unrestricted DF-DCT ODC-12 gradient for O2 with cc-pVTZ/cc-pVTZ-RI standard/auxiliary basis set
density-screen-1	RHF Density Matrix based-Integral Screening Test for water
cdomp2-2	OMP2 cc-pVDZ energy for the NO molecule.
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.
fci-coverage	6-31G H2O Test for coverage
psithon1	Spectroscopic constants of H2, and the full ci cc-pVTZ level of theory
cc18	RHF-CCSD-LR/cc-pVDZ static polarizability of HOF
omp3-1	OMP3 cc-pVDZ energy for the H2O molecule
tdscf-1	td-uhf test on triplet states of methylene (rpa)
sad-scf-type	Test SAD SCF guesses on noble gas atom
dft-custom-hybrid	DFT (hybrids) test of implementations in: hybrid_superfuncs.py
props4	Electrostatic potential and electric field evaluated on a grid around water.
cc31	CCSD/sto-3g optical rotation calculation (both gauges) at two frequencies on methyloxirane
cc3	cc3: RHF-CCSD/6-31G** H2O geometry optimization and vibrational frequency analysis by finite-differences of gradients
x2c1	Test of SFX2C-1e on water uncontracted cc-pVDZ-DK The reference numbers are from Lan Cheng’s implementation in Cfour
scf-bz2	Benzene Dimer Out-of-Core HF/cc-pVDZ
pywrap-checkrun-uhf	This checks that all energy methods can run with a minimal input and set symmetry.
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.
tdscf-2	td-uhf test on triplet states of methylene (tda), wfn passing
scf11-freq-from-energies	Test frequencies by finite differences of energies for planar C4NH4 TS
dfcasscf-sa-sp	Example of state-averaged CASSCF for the C2 molecule
dft1-alt	DFT Functional Test
cc14	ROHF-CCSD/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients
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.
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.
phi-ao	Test computing values of basis functions (puream and non-puream) at points
fd-freq-energy	SCF STO-3G finite-difference frequencies from energies for H2O
cisd-opt-fd	H2O CISD/6-31G** Optimize Geometry by Energies
mbis-6	MBIS calculation on H2O
scf-hess1	RHF STO-3G (Cartesian) and cc-pVDZ (spherical) water Hessian test, against Psi3 reference values.
scf-guess-read1	Sample UHF/cc-pVDZ H2O computation on a doublet cation, using RHF/cc-pVDZ orbitals for the closed-shell neutral as a guess
cc13b	Tests RHF CCSD(T)gradients
soscf-large	Second-order SCF convergnece: Benzene
mints-helper	A general test of the MintsHelper function
sapt-dft1	SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms.
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.
scf-guess	Test initial SCF guesses on FH and FH+ in cc-pVTZ basis
frac-ip-fitting	Omega optimization for LRC functional wB97 on water
cc22	ROHF-EOM-CCSD/DZ on the lowest two states of each irrep in \(^{3}B_1\) CH2.
extern3	External potential calculation with one Ghost atom and one point charge at the same position.
cc38	RHF-CC2-LR/cc-pVDZ static polarizabilities of HOF molecule.
mp3-grad2	MP3 cc-pVDZ gradient for the NO radical
cc17	Single point energies of multiple excited states with EOM-CCSD
scf-ecp	Water-Argon complex with ECP present; check of energies and forces.
cbs-xtpl-gradient	Various gradients for a strained helium dimer and water molecule
scf-coverage	Lithium test for coverage
dft-grad-disk	A range-seperated gradient for SO2 to test disk algorithms by explicitly setting low memory
cc43	RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = both, omega = (589 355 nm)
scf2	RI-SCF cc-pVTZ energy of water, with Z-matrix input and cc-pVTZ-RI auxilliary basis.
scf-occ	force occupations in scf
omp3-2	OMP3 cc-pCVDZ energy with ROHF initial guess for the NO radical
fsapt-terms	F-SAPT0/jun-cc-pvdz procedure for methane dimer
fsapt-ext	Quick test of external potential in F-SAPT (see fsapt1 for a real example)
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.
omp2-grad1	OMP2 cc-pVDZ gradient for the H2O molecule.
freq-isotope1	Vibrational and thermo analysis of several water isotopologs. Demonstrates Hessian reuse for different temperatures and pressures but not for different isotopologs.
opt7	Various constrained energy minimizations of HOOH with cc-pvdz RHF. For “fixed” coordinates, the final value is provided by the user.
fd-gradient	SCF STO-3G finite-difference tests
options1	check all variety of options parsing
tdscf-4	td-wb97x singlet excitation energies of methylene (tda)
omp2-grad2	OMP2 cc-pVDZ gradient for the NO radical
lccd-grad2	LCCD cc-pVDZ gradient for the NO radical
scf7	Tests SCF gradient in the presence of a dipole field
fnocc3	Test FNO-QCISD(T) computation
opt9	Various constrained energy minimizations of HOOH with cc-pvdz RHF. Cartesian-coordinate constrained optimizations of HOOH in internals.
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.
cc39	RHF-CC2-LR/cc-pVDZ dynamic polarizabilities of HOF molecule.
dfmp2-grad4	DF-MP2 cc-pVDZ gradient for the NO molecule.
scf-freq1	Analytic vs. finite difference DF-SCF frequency test for water.
omp3-5	SOS-OMP3 cc-pVDZ geometry optimization for the H2O molecule.
cc45	RHF-EOM-CC2/cc-pVDZ lowest two states of each symmetry of H2O.
omp2p5-grad1	OMP2.5 cc-pVDZ gradient for the H2O molecule.
dfomp2-3	OMP2 cc-pVDZ energy for the H2O molecule.
cc9	UHF-CCSD(T) cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Z-matrix input.
scf-hess4	DF SCF 6-31G UHFl vs RHF test Tests DF UHF hessian code for Ca = Cb
sapt7	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.
opt-irc-2	Compute the IRC for HCN <-> NCH interconversion at the RHF/DZP level of theory.
sapt-exch-disp-inf	SAPT0 with S^inf exch-disp20
dct-grad3	Restricted DF-DCT ODC-12 gradient for ethylene with cc-pVDZ/cc-pVDZ-RI standard/auxiliary basis set
fsapt1	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.
dft-custom	DFT custom functional test
dfep2-1	Compute three IP and 2 EA’s for the PH3 molecule
cc30	CCSD/sto-3g optical rotation calculation (length gauge only) at two frequencies on methyloxirane
dfccd1	DF-CCD cc-pVDZ energy for the H2O molecule.
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.
cc47	EOM-CCSD/cc-pVDZ on H2O2 with two excited states in each irrep
scf-bs	UHF and broken-symmetry UHF energy for molecular hydrogen.
dft-grad-lr3	wB97X-D test for a large UKS molecule update ref gradient due to new BraggSlater radii
dft-grad1	DF-BP86-D2 cc-pVDZ frozen core gradient of S22 HCN update ref gradient due to new BraggSlater radii
mbis-5	MBIS calculation on ZnO
lccd-grad1	LCCD cc-pVDZ gradient for the H2O molecule.
omp2-2	OMP2 cc-pVDZ energy with ROHF initial guess orbitals for the NO radical
dfomp2-grad2	OMP2 cc-pVDZ energy for the NO molecule.
ci-property	CI/MCSCF cc-pvDZ properties for Potassium nitrate (rocket fuel!)
fd-freq-gradient-large	SCF DZ finite difference frequencies by gradients for C4NH4
pywrap-db2	Database calculation, run in sow/reap mode.
psimrcc-pt2	Mk-MRPT2 single point. \(^1A_1\) F2 state described using the Ms = 0 component of the singlet. Uses TCSCF singlet orbitals.
x2c-perturb-h	Test SFX2C-1e with a static electric field on He aug-cc-pVTZ
cepa-module	routing check on lccd, lccsd, cepa(0).
cc34	RHF-CCSD/cc-pVDZ energy of H2O partitioned into pair energy contributions.
mints15	check SP basis Fortran exponent parsing
cc19	CCSD/cc-pVDZ dipole polarizability at two frequencies
opt10	6-31G MP2 transition-state optimization with initial, computed Hessian.
mp2-grad2	MP2 cc-pVDZ gradient for the NO radical
cubeprop-frontier	ROHF frontier orbitals of CH2(s) and CH2(t).
sapt6	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.
pywrap-alias	Test parsed and exotic calls to energy() like zapt4, mp2.5, and cisd are working
opt2-fd	SCF DZ allene geometry optimzation, with Cartesian input
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.
fsapt-allterms	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.
fci-h2o-fzcv	6-31G H2O Test FCI Energy Point
olccd-grad1	OLCCD cc-pVDZ gradient for the H2O molecule.
dct11	Restricted DF-DCT ODC-12 energies with linearly dependent basis functions
dft2	DFT Functional Test
mbis-1	MBIS calculation on H2O
olccd2	OLCCD cc-pVDZ energy with B3LYP initial guess for the NO radical
sapt9	usapt example with empty beta
nbody-multi-level	Multilevel computation of water trimer energy (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015))
cc49	EOM-CC3(UHF) on CH radical with user-specified basis and properties for particular root
scf-hess5	DF SCF 6-31G analytical vs finite-difference tests Tests DF UHF hessian code for Ca != Cb
sapt-compare	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.
mp2p5-grad2	MP2.5 cc-pVDZ gradient for the NO radical
omp2p5-1	OMP2.5 cc-pVDZ energy for the H2O molecule.
dct4	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.
mcscf2	TCSCF cc-pVDZ energy of asymmetrically displaced ozone, with Z-matrix input.
dct6	DCT calculation for the triplet O2 using DC-06 and DC-12. Only two-step algorithm is tested.
density-screen-2	RKS Density Matrix based-Integral Screening Test for benzene
psithon2	Accesses basis sets, databases, plugins, and executables in non-install locations
cc8a	ROHF-CCSD(T) cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Cartesian input.
sapt-sf1	Tests the Psi4 SF-SAPT code
cbs-delta-energy	Extrapolated energies with delta correction
sapt-exch-ind-inf	SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms.
dfmp2-freq2	DF-MP2 frequency by difference of energies for H2O
cc51	EOM-CC3/cc-pVTZ on H2O
dfccsdl1	DF-CCSDL cc-pVDZ energy for the H2O molecule.
dfscf-bz2	Benzene Dimer DF-HF/cc-pVDZ
opt2	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.
olccd1	OLCCD cc-pVDZ energy for the H2O molecule.
nbo	Generation of NBO file
cc50	EOM-CC3(ROHF) on CH radical with user-specified basis and properties for particular root
dfmp2-3	DF-MP2 cc-pVDZ frozen core gradient of benzene, computed at the DF-SCF cc-pVDZ geometry
pywrap-freq-e-sowreap	Finite difference of energies frequency, run in sow/reap mode.
scf-guess-read3	Test if the the guess read in the same basis converges.
dct2	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.
cubeprop	RHF orbitals and density for water.
soscf-ref	Triple and Singlet Oxygen energy SOSCF, also tests non-symmetric density matrices
dfomp3-grad2	DF-OMP3 cc-pVDZ gradients for the H2O+ cation.
dfmp2-fc	Kr–Kr nocp energies with all-electron basis set to check frozen core
opt11	Transition-state optimizations of HOOH to both torsional transition states.
cc9a	ROHF-CCSD(T) cc-pVDZ energy for the \(^2\Sigma^+\) state of the CN radical, with Z-matrix input.
ci-multi	BH single points, checking that program can run multiple instances of DETCI in a single input, without an intervening clean() call
cc13d	Tests analytic CC2 gradients
mints10	H2 with tiny basis set, to test basis set parser’s handling of integers
fnocc6	Test method/basis with disk_df
dft-b3lyp	Check flavors of B3LYP (b3lyp3/b3lyp5) against other programs
pywrap-molecule	Check that C++ Molecule class and qcdb molecule class are reading molecule input strings identically
stability1	UHF->UHF stability analysis test for BH with cc-pVDZ Test direct SCF with and without symmetry, test PK without symmetry
mints6	Patch of a glycine with a methyl group, to make alanine, then DF-SCF energy calculation with the cc-pVDZ basis set
cc37	CC2(UHF)/cc-pVDZ energy of H2O+.
cc36	CC2(RHF)/cc-pVDZ energy of H2O.
cepa1	cc-pvdz H2O Test CEPA(1) Energy
scf-hess2	UHF STO-3G (Cartesian) and cc-pVDZ (spherical) water Hessian test, against Psi3 reference values. This test should match RHF values exactly
omp2-4	SCS-OMP2 cc-pVDZ geometry optimization for the H2O molecule.
mom	Maximum Overlap Method (MOM) Test. MOM is designed to stabilize SCF convergence and to target excited Slater determinants directly.
zaptn-nh2	ZAPT(n)/6-31G NH2 Energy Point, with n=2-25
scf-response2	Compute the dipole polarizability for water with custom basis set.
tdscf-3	td-wb97x excitation energies of singlet states of h2o, wfn passing
cc52	CCSD Response for H2O2
omp3-3	OMP3 cc-pCVDZ energy with B3LYP initial guess for the NO radical
nbody-cp-gradient	Computation of CP-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015))
mp2p5-grad1	MP2.5 cc-pVDZ gradient for the H2O molecule.
dft-pbe0-2	Internal match to psi4, test to match to literature values in litref.in/litref.out
cc10	ROHF-CCSD cc-pVDZ energy for the \(^2\Sigma^+\) state of the CN radical
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)
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)
dfomp2p5-2	DF-OMP2.5 cc-pVDZ energy for the H2O+ cation
dft-custom-dhdf	DSD-PBEP86 S22 Ammonia test
cbs-parser	mtd/basis syntax examples
dfomp2p5-grad1	DF-OMP2.5 cc-pVDZ gradients for the H2O molecule.
mbis-4	MBIS calculation on NaCl
cbs-xtpl-func	optimization with method defined via cbs
cc13a	UHF-CCSD(T)/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients
dft-smoke	DFT Functional Smoke Test
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.
stability2	ROHF stability analysis check for CN with cc-pVDZ. This test corresponds to the rohf-stab test from Psi3.
fci-tdm	He2+ FCI/cc-pVDZ Transition Dipole Moment
molden1	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.
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.
fsapt-d	Tests SAPT0-D corrections, with a variety of damping functions/parameters
fd-freq-energy-large	SCF DZ finite difference frequencies by energies for C4NH4
nbody-nocp-gradient	Computation of NoCP-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015))
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.
tu3-h2o-opt	Optimize H2O HF/cc-pVDZ
pywrap-db3	Test that Python Molecule class processes geometry like psi4 Molecule class.
basis-ecp	check mixing ECP and non-ECP orbital/fitting basis sets in a session
scf6	Tests RHF/ROHF/UHF SCF gradients
casscf-sp	CASSCF/6-31G** energy point
cc1	RHF-CCSD 6-31G** all-electron optimization of the H2O molecule
opt12	SCF cc-pVDZ geometry optimzation of ketene, starting from bent structure
omp3-grad2	OMP3 cc-pVDZ gradient for the NO radical
cbs-xtpl-freq	Various gradients for a strained helium dimer and water molecule
scf-auto-cholesky	Cholesky filter a complete basis
cc48	reproduces dipole moments in J.F. Stanton’s “biorthogonal” JCP paper
dft-pruning	Tests all grid pruning options available and screening of small weights. Check against grid size.
cdomp2-1	OMP2 cc-pVDZ energy for the H2O molecule.
soscf-dft	Triple and Singlet Oxygen energy SOSCF, also tests non-symmetric density matrices
cc11	Frozen-core CCSD(ROHF)/cc-pVDZ on CN radical with disk-based AO algorithm
cc13	UHF-CCSD/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients
dfccsdt1	DF-CCSD(T) cc-pVDZ energy for the H2O molecule.
nbody-freq	Vibrational and thermo analysis of water trimer (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015))
omp2p5-2	OMP2.5 cc-pVDZ energy for the H2O molecule.
dct-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.
cc40	RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = length, omega = (589 355 nm)
cubeprop-esp	RHF orbitals and density for water.
frac	Carbon/UHF Fractionally-Occupied SCF Test Case
cepa3	cc-pvdz H2O Test coupled-pair CISD against DETCI CISD
pywrap-opt-sowreap	Finite difference optimization, run in sow/reap mode.
cc15	RHF-B-CCD(T)/6-31G** H2O single-point energy (fzc, MO-basis \(\langle ab|cd \rangle\))
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.
opt1-fd	SCF STO-3G geometry optimzation, with Z-matrix input, by finite-differences
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.
dft-grac	Gradient regularized asymptotic correction (GRAC) test.
dct7	DCT calculation for the triplet O2 using ODC-06 and ODC-12 functionals. Only simultaneous algorithm is tested.
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.
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.