Test Suite and Sample Inputs

PSI4 is distributed with an extensive test suite, which can be found in psi4/tests. After building the source code, these can automatically be run by running ctest in the compilation directory. More info on ctest options can be found here. Sample input files can be found in the psi4/samples subdirectory of the top-level Psi directory. The samples and a brief description are provided below.

Sample inputs accessible through interfaced executables are bulleted below.

Sample inputs for PSI4 as distributed are below.

Input File

Description

soscf-dft

Triple and Singlet Oxygen energy SOSCF, also tests non-symmetric density matrices

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.

freq-masses

check nonphysical masses possible

fnocc1

Test QCISD(T) for H2O/cc-pvdz Energy

cc48

reproduces dipole moments in J.F. Stanton’s “biorthogonal” JCP paper

dct-grad1

Various DCT analytic gradients for the O2 molecule with 6-31G basis set

scf-bz2

Benzene Dimer Out-of-Core HF/cc-pVDZ

cdomp2-1

OMP2 cc-pVDZ energy for the H2O molecule.

cc10

ROHF-CCSD cc-pVDZ energy for the \(^2\Sigma^+\) state of the CN radical

dft-pruning

Tests all grid pruning options available and screening of small weights. Check against grid size.

dfmp2-grad5

Tests DF-MP2 gradient in the presence of a dipole field

cc33

CC3(UHF)/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996)

ao-casscf-sp

CASSCF/6-31G** energy point

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.

cc8b

ROHF-CCSD cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Cartesian input.

nbody-freq

Vibrational and thermo analysis of water trimer (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015))

fd-freq-energy

SCF STO-3G finite-difference frequencies from energies for H2O

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.

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.

olccd2

OLCCD cc-pVDZ energy with B3LYP initial guess for the NO radical

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)

opt7

Various constrained energy minimizations of HOOH with cc-pvdz RHF. For “fixed” coordinates, the final value is provided by the user.

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.

adc1

ADC(2)/6-31G** on H2O using builtin ADC module

dfomp3-1

DF-OMP3 cc-pVDZ energy for the H2O molecule.

tu6-cp-ne2

Example potential energy surface scan and CP-correction for Ne2

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)

cc23

ROHF-EOM-CCSD/DZ analytic gradient lowest \(^{2}B_1\) state of H2O+ (A1 excitation)

cepa2

cc-pvdz H2O Test ACPF Energy/Properties

dfrasscf-sp

6-31G** H2O Test RASSCF Energy Point will default to only singles and doubles in the active space

fci-h2o-fzcv

6-31G H2O Test FCI Energy Point

soscf-large

Second-order SCF convergnece: Benzene

omp2p5-2

OMP2.5 cc-pVDZ energy for the H2O molecule.

dfomp2-grad2

OMP2 cc-pVDZ energy for the NO molecule.

dft-custom-gga

DFT (LDA/GGA) test of custom implementations in: gga_superfuncs.py

pywrap-db2

Database calculation, run in sow/reap mode.

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.

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.

isapt2

This is a shorter version if isapt1 - does not do cube plots. See isapt1 for full details

opt-multi-dimer-c1

Multi-fragment opt of C2h methane dimer with user-combined reference points.

stability2

ROHF stability analysis check for CN with cc-pVDZ. This test corresponds to the rohf-stab test from Psi3.

cc13d

Tests analytic CC2 gradients

fci-coverage

6-31G H2O Test for coverage

cbs-xtpl-gradient

Various gradients for a strained helium dimer and water molecule

sapt-exch-disp-inf

SAPT0 with S^inf exch-disp20

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.

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

options1

check all variety of options parsing

cc2

6-31G** H2O CCSD optimization by energies, with Z-Matrix input

dft-b3lyp

Check flavors of B3LYP (b3lyp3/b3lyp5) against other programs

ci-property

CI/MCSCF cc-pvDZ properties for Potassium nitrate (rocket fuel!)

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

opt6

Various constrained energy minimizations of HOOH with cc-pvdz RHF Internal-coordinate constraints in internal-coordinate optimizations.

gibbs

Test Gibbs free energies at 298 K of N2, H2O, and CH4.

omp2-1

OMP2 cc-pVDZ energy for the H2O molecule.

omp2-5

SOS-OMP2 cc-pVDZ geometry optimization for the H2O molecule.

opt5

6-31G** UHF CH2 3B1 optimization. Uses a Z-Matrix with dummy atoms, just for demo and testing purposes.

lccd-grad1

LCCD cc-pVDZ gradient for the H2O molecule.

fnocc6

Test method/basis with disk_df

frac

Carbon/UHF Fractionally-Occupied SCF Test Case

opt-irc-1

Compute the IRC for HOOH torsional rotation at the RHF/DZP level of theory.

fci-dipole

6-31G H2O Test FCI Energy Point

dft-dsd

DSD S22 Ammonia test

omp2-grad1

OMP2 cc-pVDZ gradient for the H2O molecule.

fcidump

test FCIDUMP functionality for rhf/uhf

pywrap-checkrun-rhf

This checks that all energy methods can run with a minimal input and set symmetry.

sapt5

SAPT0 aug-cc-pVTZ computation of the charge transfer energy of the water dimer.

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.

mbis-4

MBIS calculation on NaCl

mcscf1

ROHF 6-31G** energy of the \(^{3}B_1\) state of CH2, with Z-matrix input. The occupations are specified explicitly.

tu4-h2o-freq

Optimization followed by frequencies H2O HF/cc-pVDZ

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

fnocc5

Test FNO-DF-CCSD(T) energy

dft-smoke

DFT Functional Smoke Test

cbs-xtpl-opt

Various extrapolated optimization methods for the H2 molecule

dfccsdl1

DF-CCSDL cc-pVDZ energy for the H2O molecule.

casscf-semi

CASSCF/6-31G** energy point. Check energy with frozen core/virtual orbs. after semicanonicalization.

fsaptd-terms

F-SAPT0/jun-cc-pvdz procedure for methane dimer

scf-guess-read2

Test if the the guess read in the same basis converges.

olccd-freq1

OLCCD cc-pVDZ freqs for C2H2

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!

cepa-module

routing check on lccd, lccsd, cepa(0).

fci-tdm

He2+ FCI/cc-pVDZ Transition Dipole Moment

dfmp2-3

DF-MP2 cc-pVDZ frozen core gradient of benzene, computed at the DF-SCF cc-pVDZ geometry

psimrcc-sp1

Mk-MRCCSD single point. \(^3 \Sigma ^-\) O2 state described using the Ms = 0 component of the triplet. Uses ROHF triplet orbitals.

dfep2-1

Compute three IP and 2 EA’s for the PH3 molecule

cc43

RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = both, omega = (589 355 nm)

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

cubeprop

RHF orbitals and density for water.

cc40

RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = length, omega = (589 355 nm)

x2c1

Test of SFX2C-1e on water uncontracted cc-pVDZ-DK The reference numbers are from Lan Cheng’s implementation in Cfour

cisd-opt-fd

H2O CISD/6-31G** Optimize Geometry by Energies

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.

pywrap-checkrun-rohf

This checks that all energy methods can run with a minimal input and set symmetry.

extern1

External potential calculation involving a TIP3P water and a QM water. Finite different test of the gradient is performed to validate forces.

scf-cholesky-basis

incremental Cholesky filtered SCF

cc30

CCSD/sto-3g optical rotation calculation (length gauge only) at two frequencies on methyloxirane

opt1

SCF STO-3G geometry optimzation, with Z-matrix input

cc54

CCSD dipole with user-specified basis set

cc5

RHF CCSD(T) aug-cc-pvtz frozen-core energy of C4NH4 Anion

dfomp2-3

OMP2 cc-pVDZ energy for the H2O molecule.

omp2-2

OMP2 cc-pVDZ energy with ROHF initial guess orbitals for the NO radical

omp2-4

SCS-OMP2 cc-pVDZ geometry optimization for the H2O molecule.

mp2-grad2

MP2 cc-pVDZ gradient for the NO radical

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.

cc9a

ROHF-CCSD(T) cc-pVDZ energy for the \(^2\Sigma^+\) state of the CN radical, with Z-matrix input.

cc47

EOM-CCSD/cc-pVDZ on H2O2 with two excited states in each irrep

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)

omp2p5-grad1

OMP2.5 cc-pVDZ gradient for the H2O molecule.

sapt-dft-lrc

SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms.

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.

psimrcc-fd-freq1

Mk-MRCCSD single point. \(^3 \Sigma ^-\) O2 state described using the Ms = 0 component of the triplet. Uses ROHF triplet orbitals.

fci-tdm-2

BH-H2+ FCI/cc-pVDZ Transition Dipole Moment

freq-isotope1

Vibrational and thermo analysis of several water isotopologs. Demonstrates Hessian reuse for different temperatures and pressures but not for different isotopologs.

cubeprop-esp

RHF orbitals and density for water.

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.

cc9

UHF-CCSD(T) cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Z-matrix input.

fci-h2o-2

6-31G H2O Test FCI Energy Point

pywrap-bfs

apply linear fragmentation algorithm to a water cluster

dfccdl1

DF-CCDL cc-pVDZ energy for the H2O molecule.

basis-ecp

check mixing ECP and non-ECP orbital/fitting basis sets in a session

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.

dct7

DCT calculation for the triplet O2 using ODC-06 and ODC-12 functionals. Only simultaneous algorithm is tested.

scf-freq1

Analytic vs. finite difference DF-SCF frequency test for water.

adc2

ADC(2)/aug-cc-pVDZ on two water molecules that are distant from 1000 angstroms from each other

mp2-property

MP2 cc-pvDZ properties for Nitrogen oxide

props3

DF-SCF cc-pVDZ multipole moments of benzene, up to 7th order and electrostatic potentials evaluated at the nuclear coordinates

tdscf-3

td-wb97x excitation energies of singlet states of h2o, wfn passing

dfmp2-grad2

DF-MP2 cc-pVDZ gradient for the NO molecule.

cisd-h2o+-1

6-31G** H2O+ Test CISD Energy Point

sapt-ecp

sapt0 of charged system in ECP basis set

cc13b

Tests RHF CCSD(T)gradients

fd-gradient

SCF STO-3G finite-difference tests

fnocc4

Test FNO-DF-CCSD(T) energy

psithon1

Spectroscopic constants of H2, and the full ci cc-pVTZ level of theory

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.

cc16

ROHF and UHF-B-CCD(T)/cc-pVDZ \(^{3}B_1\) CH2 single-point energy (fzc, MO-basis \(\langle ab|cd \rangle\) )

sapt0-d

Tests SAPT0-D corrections, with a variety of damping functions/parameters

mints-helper

A general test of the MintsHelper function

sapt-dft2

SAPT(DFT) aug-cc-pVDZ computation for the water dimer interaction energy.

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.

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.

dfcasscf-sp

CASSCF/6-31G** energy point

cc24

Single point gradient of 1-2B1 state of H2O+ with EOM-CCSD

omp2p5-grad2

OMP2.5 cc-pVDZ gradient for the NO radical

cc12

Single point energies of multiple excited states with EOM-CCSD

cc13a

UHF-CCSD(T)/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients

dft-grad-lr2

Tests CAM gradients with and without XC pieces to narrow grid error

mints5

Tests to determine full point group symmetry. Currently, these only matter for the rotational symmetry number in thermodynamic computations.

pubchem2

Superficial test of PubChem interface

cbs-parser

mtd/basis syntax examples

scf-response1

Compute the dipole, quadrupole, and traceless quadrupoles for water.

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.

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.

dfomp2-grad1

DF-OMP2 cc-pVDZ gradients for the H2O molecule.

sapt-dft-api

SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms.

cbs-delta-energy

Extrapolated energies with delta correction

omp2p5-1

OMP2.5 cc-pVDZ energy for the H2O molecule.

dft-pbe0-2

Internal match to psi4, test to match to literature values in litref.in/litref.out

tdscf-1

td-uhf test on triplet states of methylene (rpa)

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.

omp3-3

OMP3 cc-pCVDZ energy with B3LYP initial guess for the NO radical

olccd-grad1

OLCCD cc-pVDZ gradient for the H2O molecule.

psimrcc-fd-freq2

Mk-MRCCSD frequencies. \(^1A_1\) O$_3` state described using the Ms = 0 component of the singlet. Uses TCSCF orbitals.

dfmp2-grad4

DF-MP2 cc-pVDZ gradient for the NO molecule.

dfcasscf-fzc-sp

CASSCF/6-31G** energy point

dft-reference

MP2 with a PBE0 reference computation

cc8c

ROHF-CCSD cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Cartesian input.

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.

scf1

RHF cc-pVQZ energy for the BH molecule, with Cartesian input.

tu3-h2o-opt

Optimize H2O HF/cc-pVDZ

props4

Electrostatic potential and electric field evaluated on a grid around water.

dfmp2-freq1

DF-MP2 frequency by difference of energies for H2O

omp3-grad2

OMP3 cc-pVDZ gradient for the NO radical

rasscf-sp

6-31G** H2O Test RASSCF Energy Point will default to only singles and doubles in the active space

fd-freq-energy-large

SCF DZ finite difference frequencies by energies for C4NH4

dct10

The multiple guesses for DCT amplitudes for ODC-12.

cc15

RHF-B-CCD(T)/6-31G** H2O single-point energy (fzc, MO-basis \(\langle ab|cd \rangle\))

dft-grac

Gradient regularized asymptotic correction (GRAC) test.

ao-dfcasscf-sp

CASSCF/6-31G** energy point

cc45

RHF-EOM-CC2/cc-pVDZ lowest two states of each symmetry of H2O.

omp2-grad2

OMP2 cc-pVDZ gradient for the NO radical

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.

tu1-h2o-energy

Sample HF/cc-pVDZ H2O computation

mcscf2

TCSCF cc-pVDZ energy of asymmetrically displaced ozone, with Z-matrix input.

nbody-he-cluster

MP2/aug-cc-pv[DT]Z many body energies of an arbitrary Helium complex Size vs cost tradeoff is rough here

dct-grad4

Unrestricted DF-DCT ODC-12 gradient for O2 with cc-pVTZ/cc-pVTZ-RI standard/auxiliary basis set

scf-hess1

RHF STO-3G (Cartesian) and cc-pVDZ (spherical) water Hessian test, against Psi3 reference values.

lccd-grad2

LCCD cc-pVDZ gradient for the NO radical

sapt-sf1

Tests the Psi4 SF-SAPT code

cc37

CC2(UHF)/cc-pVDZ energy of H2O+.

scf-ecp

Water-Argon complex with ECP present; check of energies and forces.

dft-custom-hybrid

DFT (hybrids) test of implementations in: hybrid_superfuncs.py

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.

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-frozen-dimer-c2h

Frozen-fragment opt of C2h methane dimer with user-combined reference points.

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

dft-custom-dhdf

DSD-PBEP86 S22 Ammonia test

cc25

Single point gradient of 1-2B2 state of H2O+ with EOM-CCSD

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.

dft-grad1

DF-BP86-D2 cc-pVDZ frozen core gradient of S22 HCN update ref gradient due to new BraggSlater radii

opt3

SCF cc-pVDZ geometry optimzation, with Z-matrix input

fd-freq-gradient

SCF STO-3G finite-differences frequencies from gradients for H2O

dfomp3-grad1

DF-OMP3 cc-pVDZ gradients for the H2O molecule.

dct-grad3

Restricted DF-DCT ODC-12 gradient for ethylene with cc-pVDZ/cc-pVDZ-RI standard/auxiliary basis set

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)

dfomp2p5-grad2

DF-OMP2.5 cc-pVDZ gradients for the H2O+ cation.

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.

dfmp2-4

conventional and density-fitting mp2 test of mp2 itself and setting scs-mp2

decontract

RHF/cc-pvdz-decontract HCl single-point energy Testing the in line -decontract option for basis sets

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.

opt12

SCF cc-pVDZ geometry optimzation of ketene, starting from bent structure

opt10

6-31G MP2 transition-state optimization with initial, computed Hessian.

cc13

UHF-CCSD/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients

cc31

CCSD/sto-3g optical rotation calculation (both gauges) at two frequencies on methyloxirane

mints-benchmark

run some BLAS benchmarks

casscf-sp

CASSCF/6-31G** energy point

scf-response2

Compute the dipole polarizability for water with custom basis set.

cc55

EOM-CCSD/6-31g excited state transition data for water with two excited states per irrep

tdscf-4

td-wb97x singlet excitation energies of methylene (tda)

fsapt-ext

Quick test of external potential in F-SAPT (see fsapt1 for a real example)

cepa3

cc-pvdz H2O Test coupled-pair CISD against DETCI CISD

cisd-h2o+-0

6-31G** H2O+ Test CISD Energy Point

cisd-h2o-clpse

6-31G** H2O Test CISD Energy Point with subspace collapse

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.

pywrap-db3

Test that Python Molecule class processes geometry like psi4 Molecule class.

dfomp2-2

OMP2 cc-pVDZ energy for the NO molecule.

fnocc2

Test G2 method for H2O

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.

omp3-1

OMP3 cc-pVDZ energy for the H2O molecule

scf-occ

force occupations in scf

pywrap-molecule

Check that C++ Molecule class and qcdb molecule class are reading molecule input strings identically

cc28

CCSD/cc-pVDZ optical rotation calculation (length gauge only) on Z-mat H2O2

omp3-5

SOS-OMP3 cc-pVDZ geometry optimization for the H2O molecule.

fnocc3

Test FNO-QCISD(T) computation

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.

scf-auto-cholesky

Cholesky filter a complete basis

fsapt-d

Tests SAPT0-D corrections, with a variety of damping functions/parameters

dfmp2-freq2

DF-MP2 frequency by difference of energies for H2O

dft-grad2

DF-BP86-D2 cc-pVDZ frozen core gradient of S22 HCN updated ref gradient due to new BraggSlater radii

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.

casscf-fzc-sp

CASSCF/6-31G** energy point

scf-property

UFH and B3LYP cc-pVQZ properties for the CH2 molecule.

dft1

DFT Functional Test all values update for new BraggSlater radii

opt-irc-2

Compute the IRC for HCN <-> NCH interconversion at the RHF/DZP level of theory.

scf11-freq-from-energies

Test frequencies by finite differences of energies for planar C4NH4 TS

mp3-grad1

MP3 cc-pVDZ gradient for the H2O molecule.

mp2-1

All-electron MP2 6-31G** geometry optimization of water

dfccd-grad1

DF-CCSD cc-pVDZ gradients for the H2O molecule.

cc51

EOM-CC3/cc-pVTZ on H2O

cc11

Frozen-core CCSD(ROHF)/cc-pVDZ on CN radical with disk-based AO algorithm

mom

Maximum Overlap Method (MOM) Test. MOM is designed to stabilize SCF convergence and to target excited Slater determinants directly.

fsapt2

A very quick correctness test of F-SAPT (see fsapt1 for a real example)

tdscf-2

td-uhf test on triplet states of methylene (tda), wfn passing

dct6

DCT calculation for the triplet O2 using DC-06 and DC-12. Only two-step algorithm is tested.

cc8a

ROHF-CCSD(T) cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Cartesian input.

dfccsdt1

DF-CCSD(T) cc-pVDZ energy for the H2O molecule.

cc6

Frozen-core CCSD(T)/cc-pVDZ on C4H4N anion with disk ao algorithm

scf-coverage

Lithium test for coverage

scf-guess

Test initial SCF guesses on FH and FH+ in cc-pVTZ basis

scf-bs

UHF and broken-symmetry UHF energy for molecular hydrogen.

psithon2

Accesses basis sets, databases, plugins, and executables in non-install locations

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.

mp2-h

check that methods can act on single atom

nbody-multi-level

Multilevel computation of water trimer energy (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015))

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.

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.

dft-jk

DFT JK on-disk test

olccd1

OLCCD cc-pVDZ energy for the H2O molecule.

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

cc49

EOM-CC3(UHF) on CH radical with user-specified basis and properties for particular root

dft-custom

DFT custom functional test

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.

dfomp2-grad3

Tests OMP2 gradient in the presence of a dipole field

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

scf-hess4

DF SCF 6-31G UHFl vs RHF test Tests DF UHF hessian code for Ca = Cb

cc-module

check that CC is returning the same values btwn CC*, FNOCC, and DFOCC modules

dfccsd-grad1

DF-CCSD cc-pVDZ gradients for the H2O molecule.

dfmp2-ecp

Ne-Xe dimer MP2 energies with ECP, with electrons correlated then frozen.

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.

scf-dipder

Test SCF dipole derivatives against old Psi3 reference values

dct11

Restricted DF-DCT ODC-12 energies with linearly dependent basis functions

dft-freq-analytic

Analytic SVWN frequencies, compared to finite difference values

mp2p5-grad1

MP2.5 cc-pVDZ gradient for the H2O molecule.

cc7

Tests CCENERGY’s CCSD gradient in the presence of a dipole field

cc1

RHF-CCSD 6-31G** all-electron optimization of the H2O molecule

nbody-cp-gradient

Computation of CP-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015))

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.

scf-hess2

UHF STO-3G (Cartesian) and cc-pVDZ (spherical) water Hessian test, against Psi3 reference values. This test should match RHF values exactly

dft-grad-meta

meta-GGA gradients of water and ssh molecules reference gradients updated due to new BraggSlater radii

pywrap-cbs1

Various basis set extrapolation tests

scf-hess3

CONV SCF 6-31G analytical vs finite-difference tests Tests UHF hessian code for Ca != Cb

pywrap-checkrun-uhf

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

dfmp2-fc

Kr–Kr nocp energies with all-electron basis set to check frozen core

dft-omega

Test omega is setable updated wb97x_20,wb97x_03 to account for new BraggSlater radii

dfomp2p5-2

DF-OMP2.5 cc-pVDZ energy for the H2O+ cation

dfmp2-grad3

DF-MP2 cc-pVDZ gradients for the H2O molecule.

pywrap-opt-sowreap

Finite difference optimization, run in sow/reap mode.

cc21

ROHF-EOM-CCSD/DZ analytic gradient lowest \(^{2}A_1\) excited state of H2O+ (B1 excitation)

dfccd1

DF-CCD cc-pVDZ energy for the H2O molecule.

cbs-xtpl-freq

Various gradients for a strained helium dimer and water molecule

cc38

RHF-CC2-LR/cc-pVDZ static polarizabilities of HOF molecule.

dfomp2p5-1

DF-OMP2.5 cc-pVDZ energy for the H2O molecule.

scf3

File retention, docc, socc, and bond distances specified explicitly.

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.

cbs-xtpl-energy

Extrapolated water energies

dft-grad-lr3

wB97X-D test for a large UKS molecule update ref gradient due to new BraggSlater radii

frac-ip-fitting

Omega optimization for LRC functional wB97 on water

dfomp2-1

OMP2 cc-pVDZ energy for the H2O molecule.

cdomp2-2

OMP2 cc-pVDZ energy for the NO molecule.

scf2

RI-SCF cc-pVTZ energy of water, with Z-matrix input and cc-pVTZ-RI auxilliary basis.

cbs-xtpl-alpha

Extrapolated water energies

castup1

Test of SAD/Cast-up (mainly not dying due to file weirdness)

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.

soscf-ref

Triple and Singlet Oxygen energy SOSCF, also tests non-symmetric density matrices

dfcasscf-sa-sp

Example of state-averaged CASSCF for the C2 molecule

dfomp3-grad2

DF-OMP3 cc-pVDZ gradients for the H2O+ cation.

mbis-5

MBIS calculation on ZnO

dft-ghost

DFT Functional Test for Range-Seperated Hybrids and Ghost atoms

opt9

Various constrained energy minimizations of HOOH with cc-pvdz RHF. Cartesian-coordinate constrained optimizations of HOOH in internals.

freq-isotope2

Vibrational and thermo analysis of several water isotopologs. Demonstrates Hessian reuse for different temperatures, pressures, and isotopologs

dfccsdat1

DF-CCSD(AT) cc-pVDZ energy for the H2O molecule.

mbis-1

MBIS calculation on H2O

cc35

CC3(ROHF)/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996)

x2c3

Test of SFX2C-1e on Water uncontracted cc-pVDZ The reference numbers are from Lan Cheng’s implementation in Cfour

mints8

Patch of a glycine with a methyl group, to make alanine, then DF-SCF energy calculation with the cc-pVDZ basis set

dft-freq

Frequencies for H2O B3LYP/6-31G* at optimized geometry

cc50

EOM-CC3(ROHF) on CH radical with user-specified basis and properties for particular root

cisd-sp

6-31G** H2O Test CISD Energy Point

pywrap-freq-e-sowreap

Finite difference of energies frequency, run in sow/reap mode.

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.

fsapt-terms

F-SAPT0/jun-cc-pvdz procedure for methane dimer

olccd-grad2

OLCCD cc-pVDZ gradient for the NO radical

scf6

Tests RHF/ROHF/UHF SCF gradients

dfomp2-4

OMP2 cc-pVDZ energy for the NO molecule.

scf-upcast-custom-basis

test scf castup with custom basis sets

omp3-grad1

OMP3 cc-pVDZ gradient for the H2O molecule.

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.

fci-h2o

6-31G H2O Test FCI Energy Point

cc8

UHF-CCSD(T) cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Z-matrix input.

scf-guess-read3

Test if the the guess read in the same basis converges.

props1

RHF STO-3G dipole moment computation, performed by applying a finite electric field and numerical differentiation.

opt-freeze-coords

SCF/cc-pVDZ optimization example with frozen cartesian

omp3-4

SCS-OMP3 cc-pVDZ geometry optimization for the H2O molecule.

opt1-fd

SCF STO-3G geometry optimzation, with Z-matrix input, by finite-differences

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.

cc5a

RHF CCSD(T) STO-3G frozen-core energy of C4NH4 Anion

rasci-h2o

RASCI/6-31G** H2O Energy Point

sad-scf-type

Test SAD SCF guesses on noble gas atom

cc32

CC3/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996)

mbis-6

MBIS calculation on H2O

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.

mcscf3

RHF 6-31G** energy of water, using the MCSCF module and Z-matrix input.

sapt-exch-ind-inf

SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms.

cc26

Single-point gradient, analytic and via finite-differences of 2-1A1 state of H2O with EOM-CCSD

cepa1

cc-pvdz H2O Test CEPA(1) Energy

nbody-intermediates

HF/cc-pVDZ many body energies of an arbitrary noble gas trimer complex Size vs cost tradeoff is rough here

dft2

DFT Functional Test

numpy-array-interface

Numpy interface testing

dfccsd1

DF-CCSD cc-pVDZ energy for the H2O molecule.

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.

dfep2-2

Compute three IP and 2 EA’s for the PH3 molecule

opt-multi-dimer-c2h

Multi-fragment opt of C2h methane dimer with user-combined reference points.

scf7

Tests SCF gradient in the presence of a dipole field

pywrap-alias

Test parsed and exotic calls to energy() like zapt4, mp2.5, and cisd are working

cc17

Single point energies of multiple excited states with EOM-CCSD

mbis-3

MBIS calculation on OH radical

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

scf5

Test of all different algorithms and reference types for SCF, on singlet and triplet O2, using the cc-pVTZ basis set.

dft1-alt

DFT Functional Test

cisd-h2o+-2

6-31G** H2O+ Test CISD 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.

cbs-xtpl-dict

Extrapolated water energies

mints12

test roundtrip-ness of dict repr for psi4.core.Molecule and qcdb.Molecule

nbo

Generation of NBO file

cc39

RHF-CC2-LR/cc-pVDZ dynamic polarizabilities of HOF molecule.

opt4

SCF cc-pVTZ geometry optimzation, with Z-matrix input

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.

sapt9

usapt example with empty beta

dfccsd-t-grad1

DF-CCSD(T) cc-pVDZ gradients for the H2O molecule.

mp2-grad1

MP2 cc-pVDZ gradient for the H2O molecule.

scf-hess5

DF SCF 6-31G analytical vs finite-difference tests Tests DF UHF hessian code for Ca != Cb

cc18

RHF-CCSD-LR/cc-pVDZ static polarizability of HOF

tu5-sapt

Example SAPT computation for ethene*ethine (i.e., ethylene*acetylene), test case 16 from the S22 database

mp2p5-grad2

MP2.5 cc-pVDZ gradient for the NO radical

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.

dfomp3-2

DF-OMP3 cc-pVDZ energy for the H2O+ cation

nbody-nocp-gradient

Computation of NoCP-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015))

opt13

B3LYP cc-pVDZ geometry optimzation of phenylacetylene, starting from not quite linear structure updated reference due to new BraggSlater radii

explicit-am-basis

Check that basis sets can be input with explicit angular momentum format

extern3

External potential calculation with one Ghost atom and one point charge at the same position.

omp2-3

OMP2 cc-pVDZ energy for the NO radical

frac-traverse

Scan fractional occupation of electrons updated values due to new BraggSlater radii

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.

cc36

CC2(RHF)/cc-pVDZ energy of H2O.

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.

dfscf-bz2

Benzene Dimer DF-HF/cc-pVDZ

tu2-ch2-energy

Sample UHF/6-31G** CH2 computation

nbody-convergence

Convergence of many-body gradients of different BSSE schemes

omp3-2

OMP3 cc-pCVDZ energy with ROHF initial guess for the NO radical

mints10

H2 with tiny basis set, to test basis set parser’s handling of integers

cc29

CCSD/cc-pVDZ optical rotation calculation (both gauges) on Cartesian H2O2

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)

ci-multi

BH single points, checking that program can run multiple instances of DETCI in a single input, without an intervening clean() call

cc52

CCSD Response for H2O2

pywrap-freq-g-sowreap

Finite difference of gradients frequency, run in sow/reap mode.

olccd3

OLCCD cc-pVDZ energy with ROHF initial guess for the NO radical

opt2-fd

SCF DZ allene geometry optimzation, with Cartesian input

dft-grad-lr1

wB97X-D cc-pVDZ gradient of S22 HCN update df/pk_ref values due to new BraggSlater radii

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.

dfomp2p5-grad1

DF-OMP2.5 cc-pVDZ gradients for the H2O molecule.

cc19

CCSD/cc-pVDZ dipole polarizability at two frequencies

cubeprop-frontier

ROHF frontier orbitals of CH2(s) and CH2(t).

cisd-sp-2

6-31G** H2O Test CISD Energy Point

mints15

check SP basis Fortran exponent parsing

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.

mbis-2

MBIS calculation on OH- (Expanded Arrays)

cc22

ROHF-EOM-CCSD/DZ on the lowest two states of each irrep in \(^{3}B_1\) CH2.

tdscf-5

td-camb3lyp with DiskDF and method/basis specification

cc14

ROHF-CCSD/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients

mp2-def2

Test case for Binding Energy of C4H5N (Pyrrole) with CO2 using MP2/def2-TZVPP

opt11

Transition-state optimizations of HOOH to both torsional transition states.

sapt-dft1

SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms.

phi-ao

Test computing values of basis functions (puream and non-puream) at points

zaptn-nh2

ZAPT(n)/6-31G NH2 Energy Point, with n=2-25

cc46

EOM-CC2/cc-pVDZ on H2O2 with two excited states in each irrep

dft-grad-disk

A range-seperated gradient for SO2 to test disk algorithms by explicitly setting low memory

sapt10

usapt example with empty beta due to frozen core

x2c-perturb-h

Test SFX2C-1e with a static electric field on He aug-cc-pVTZ

opt8

Various constrained energy minimizations of HOOH with cc-pvdz RHF. Cartesian-coordinate constrained optimizations of HOOH in Cartesians.

nbody-vmfc-gradient

Computation of VMFC-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015))

cc42

RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = length, omega = (589 355 nm)

cc34

RHF-CCSD/cc-pVDZ energy of H2O partitioned into pair energy contributions.

fd-freq-gradient-large

SCF DZ finite difference frequencies by gradients for C4NH4

cc13c

Tests RHF CCSD(T)gradients

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.

mints3

Test individual integral objects for correctness.

cc41

RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = both, omega = (589 355 nm)

cc3

cc3: RHF-CCSD/6-31G** H2O geometry optimization and vibrational frequency analysis by finite-differences of gradients

opt-full-hess-every

SCF/sto-3g optimization with a hessian every step

dfmp2-grad1

DF-MP2 cc-pVDZ gradients for the H2O molecule.

mp3-grad2

MP3 cc-pVDZ gradient for the NO radical

cbs-xtpl-func

optimization with method defined via cbs

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.

cc27

Single point gradient of 1-1B2 state of H2O with EOM-CCSD

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-align

apply linear fragmentation algorithm to a water cluster