Input File |
Description |
---|---|
Test SCF dipole derivatives against old Psi3 reference values |
|
many-body different levels of theory on each body of helium tetramer |
|
Numpy interface testing |
|
OMP3 cc-pCVDZ energy with B3LYP initial guess for the NO radical |
|
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. |
|
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 (LDA/GGA) test of custom implementations in: gga_superfuncs.py |
|
EOM-CCSD/6-31g excited state transition data for water cation |
|
check nonphysical masses possible |
|
TD-HF test variable access |
|
Cholesky filter a complete basis |
|
This checks that all energy methods can run with a minimal input and set symmetry. |
|
Triple and Singlet Oxygen energy SOSCF, also tests non-symmetric density matrices |
|
testing aligner on enantiomers based on Table 1 of 10.1021/ci100219f aka J Chem Inf Model 2010 50(12) 2129-2140 |
|
OMP2 cc-pVDZ energy for the NO molecule. |
|
DF-OMP2.5 cc-pVDZ energy for the H2O+ cation |
|
comparison of DF-MP2 and DLPNO-MP2 with a cartesian basis set |
|
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. |
|
density fitted REMP/cc-pVDZ energies for the CO2 molecule. |
|
meta-GGA gradients of water and ssh molecules reference gradients updated due to new BraggSlater radii |
|
RHF-CCSD/cc-pVDZ energy of H2O partitioned into pair energy contributions. |
|
Test Gibbs free energies at 298 K of N2, H2O, and CH4. |
|
ROHF and UHF-B-CCD(T)/cc-pVDZ |
|
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. |
|
6-31G H2O Test FCI Energy Point |
|
Triple and Singlet Oxygen energy SOSCF, also tests non-symmetric density matrices |
|
CASSCF/6-31G** energy point |
|
RHF Density Matrix based-Integral Screening Test for water |
|
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. |
|
Test SAD SCF guesses on noble gas atom |
|
SCF/cc-pVDZ optimization example with frozen cartesian |
|
Multilevel computation of water trimer energy (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
|
Vibrational and thermo analysis of several water isotopologs. Demonstrates Hessian reuse for different temperatures and pressures but not for different isotopologs. |
|
Optimization followed by frequencies H2O HF/cc-pVDZ |
|
DF-A-CCSD(T) cc-pVDZ energy for the NH molecule. |
|
External potential calculation with one Ghost atom and one point charge at the same position. |
|
Test method/basis with disk_df |
|
Tests OMP2 gradient in the presence of a dipole field |
|
ROHF-EOM-CCSD/DZ on the lowest two states of each irrep in |
|
ROHF-CCSD(T) cc-pVDZ frozen-core energy for the |
|
DFT custom functional test |
|
SCF DZ finite difference frequencies by energies for C4NH4 |
|
MBIS calculation on H2O |
|
File retention, docc, socc, and bond distances specified explicitly. |
|
6-31G** H2O+ Test CISD Energy Point |
|
ROHF-CCSD(T) cc-pVDZ energy for the |
|
DF-OMP3 cc-pVDZ energy for the H2O+ cation |
|
Test fnocc with linear dependencies |
|
ROHF-CCSD cc-pVDZ frozen-core energy for the |
|
Various extrapolated optimization methods for the H2 molecule |
|
Scan fractional occupation of electrons updated values due to new BraggSlater radii |
|
OMP2.5 cc-pVDZ energy for the H2O molecule. |
|
Patch of a glycine with a methyl group, to make alanine, then DF-SCF energy calculation with the cc-pVDZ basis set |
|
Test of SFX2C-1e on water uncontracted cc-pVDZ-DK The reference numbers are from Lan Cheng’s implementation in Cfour |
|
Test case for Binding Energy of C4H5N (Pyrrole) with CO2 using MP2/def2-TZVPP |
|
SCF cc-pVDZ geometry optimzation, with Z-matrix input |
|
This test case shows an example of running the I-SAPT0/jun-cc-pVDZ computation for 2,4-pentanediol (targeting the intramolecular hydrogen bond between the two hydroxyl groups) The SIAO1 link partitioning algorithm is used. |
|
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. |
|
Test G2 method for H2O |
|
Superficial test of PubChem interface |
|
Single point energies of multiple excited states with EOM-CCSD |
|
DCT calculation for the triplet O2 using DC-06 and DC-12. Only two-step algorithm is tested. |
|
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. |
|
DFT Functional Test for Range-Seperated Hybrids and Ghost atoms |
|
HF/cc-pVDZ many body energies of an arbitrary noble gas trimer complex Size vs cost tradeoff is rough here |
|
Tests DF-MP2 gradient in the presence of a dipole field |
|
Various constrained energy minimizations of HOOH with cc-pvdz RHF. For “fixed” coordinates, the final value is provided by the user. |
|
Test FNO-DF-CCSD(T) energy |
|
force occupations in scf |
|
LCCD cc-pVDZ gradient for the NO radical |
|
6-31G H2O Test FCI Energy Point |
|
ROHF frontier orbitals of CH2(s) and CH2(t). |
|
Check that basis sets can be input with explicit angular momentum format |
|
UHF STO-3G (Cartesian) and cc-pVDZ (spherical) water Hessian test, against Psi3 reference values. This test should match RHF values exactly |
|
OMP2 cc-pVDZ energy for the NO radical |
|
CONV SCF 6-31G analytical vs finite-difference tests Tests UHF hessian code for Ca != Cb |
|
CCSD/cc-pVDZ optical rotation calculation (length gauge only) on Z-mat H2O2 |
|
Mk-MRCCSD single point. |
|
check SP basis Fortran exponent parsing |
|
OMP3 cc-pVDZ gradient for the H2O molecule. |
|
CC2(UHF)/cc-pVDZ energy of H2O+. |
|
DF-CCDL cc-pVDZ energy for the H2O molecule. |
|
CASSCF/6-31G** energy point |
|
DFT Functional Smoke Test |
|
Test of all different algorithms and reference types for SCF, on singlet and triplet O2, using the cc-pVTZ basis set. |
|
Various DCT analytic gradients for the O2 molecule with 6-31G basis set |
|
conventional and density-fitting mp2 test of mp2 itself and setting scs-mp2 |
|
SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
|
RHF/cc-pvdz-decontract HCl single-point energy Testing the in line -decontract option for basis sets |
|
EDIIS test case from 10.1063/1.1470195 |
|
test roundtrip-ness of dict repr for psi4.core.Molecule and qcdb.Molecule |
|
DF-CCSD cc-pVDZ gradients for the H2O molecule. |
|
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. |
|
SCF DZ allene geometry optimzation, with Cartesian input |
|
Compute the dipole polarizability for water with custom basis set. |
|
Test initial SCF guesses on FH and FH+ in cc-pVTZ basis |
|
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. |
|
Tests SAPT0-D corrections, with a variety of damping functions/parameters |
|
Computation of CP-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
|
6-31G** H2O Test CISD Energy Point with subspace collapse |
|
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. |
|
Second-order SCF convergnece: Benzene |
|
SAPT2+3 with S^inf exch-ind30 Geometries taken from the S66x10 database, the shortest-range point (R = 0.7 R_e) |
|
ROHF-CCSD cc-pVDZ energy for the |
|
Mk-MRPT2 single point. |
|
Example potential energy surface scan and CP-correction for Ne2 |
|
integral conventional REMP/cc-pVDZ energies for the H2O molecule. results were independently verified against the initial wavels implementation |
|
6-31G H2O Test for coverage |
|
CCSD dipole with user-specified basis set |
|
analog of fsapt-ext-abc with molecule and external potentials in Bohr |
|
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) |
|
ROHF-CCSD/cc-pVDZ |
|
All-electron MP2 6-31G** geometry optimization of water |
|
ROHF stability analysis check for CN with cc-pVDZ. This test corresponds to the rohf-stab test from Psi3. |
|
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. |
|
Frozen-core CCSD(T)/cc-pVDZ on C4H4N anion with disk ao algorithm |
|
6-31G** UHF CH2 3B1 optimization. Uses a Z-Matrix with dummy atoms, just for demo and testing purposes. |
|
MOM excitation from LUMO HOMO+4 |
|
Tests CAM gradients with and without XC pieces to narrow grid error |
|
DF-CCSD cc-pVDZ gradients for the H2O molecule. |
|
OMP2 cc-pVDZ energy with ROHF initial guess orbitals for the NO radical |
|
CCSD/cc-pVDZ optical rotation calculation (both gauges) on Cartesian H2O2 |
|
RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = length, omega= (589 355 nm) |
|
RHF CCSD(T) cc-pVDZ frozen-core energy of C4NH4 Anion |
|
Spin-restricted DC-06 counterpart of dct1. |
|
Single point gradient of 1-1B2 state of H2O with EOM-CCSD |
|
SCF 6-31G(d) optimization of TS for HCN to HNC Performs finite difference hessian calculation. Then optimizes using previous orbitals for scf guess, in subsequent calculations. The last two displacements of the hessian break the plane of symemtry, This test confirms that only the reference geometry, with the correct symmetry, writes orbitals to disk. SCF will fail (ValidationError) otherwise. |
|
DF-OMP2.5 cc-pVDZ energy for the H2O molecule. |
|
Test omega is setable updated wb97x_20,wb97x_03 to account for new BraggSlater radii |
|
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. |
|
Test QCISD(T) for H2O/cc-pvdz Energy |
|
RHF-B-CCD(T)/6-31G** H2O single-point energy (fzc, MO-basis |
|
Frozen-core CCSD(ROHF)/cc-pVDZ on CN radical with disk-based AO algorithm |
|
SCS-OMP2 cc-pVDZ geometry optimization for the H2O molecule. |
|
6-31G** H2O Test RASSCF Energy Point will default to only singles and doubles in the active space |
|
usapt example with empty beta due to frozen core |
|
Tests SCF gradient in the presence of a dipole field |
|
MP2/aug-cc-pv[DT]Z many body energies of an arbitrary Helium complex Size vs cost tradeoff is rough here |
|
DF-MP2 frequency by difference of energies for H2O |
|
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. |
|
DFT JK on-disk test |
|
F-SAPT0/jun-cc-pvdz procedure for methane dimer |
|
comparison of DF-MP2 and DLPNO-MP2 |
|
OMP3 cc-pVDZ energy for the H2O molecule |
|
ZAPT(n)/6-31G NH2 Energy Point, with n=2-25 |
|
Extrapolated energies with delta correction |
|
Computation of VMFC-corrected water trimer Hessian (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
|
Test FNO-DF-CCSD(T) energy |
|
OLCCD cc-pVDZ freqs for C2H2 |
|
OLCCD cc-pVDZ energy with ROHF initial guess for the NO radical |
|
CI/MCSCF cc-pvDZ properties for Potassium nitrate (rocket fuel!) |
|
Single point energies of multiple excited states with EOM-CCSD |
|
BH-H2+ FCI/cc-pVDZ Transition Dipole Moment |
|
Extrapolated water energies - density-fitted version |
|
Computation of VMFC-corrected HF dimer Hessian |
|
Various gradients for a strained helium dimer and water molecule |
|
DF-CCSD(T) cc-pVDZ gradients for the H2O molecule. |
|
SCF level shift on a UHF computation |
|
EOM-CC3(UHF) on CH radical with user-specified basis and properties for particular root |
|
comparison of DF-MP2 and DLPNO-MP2 with a CBS extrapolation |
|
Maximum Overlap Method (MOM) Test. MOM is designed to stabilize SCF convergence and to target excited Slater determinants directly. |
|
Single-point gradient, analytic and via finite-differences of 2-1A1 state of H2O with EOM-CCSD |
|
CCSD Response for H2O2 |
|
DF-OMP3 cc-pVDZ energy for the H2O molecule. |
|
SCF STO-3G finite-difference tests |
|
Compute three IP and 2 EA’s for the PH3 molecule |
|
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. |
|
OMP2 cc-pVDZ energy for the H2O molecule. |
|
RHF cc-pVQZ energy for the BH molecule, with Cartesian input. |
|
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. |
|
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 Functional Test |
|
RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = both, omega = (589 355 nm) |
|
SCF/sto-3g optimization with a hessian every step |
|
td-camb3lyp with DiskDF and method/basis specification |
|
Carbon/UHF Fractionally-Occupied SCF Test Case |
|
Mk-MRCCSD(T) single point. |
|
Vibrational and thermo analysis of water trimer (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
|
External potential calculation involving a TIP3P water and a QM water for DFMP2. Finite different test of the gradient is performed to validate forces. |
|
RI-SCF cc-pVTZ energy of water, with Z-matrix input and cc-pVTZ-RI auxilliary 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. |
|
Test SFX2C-1e with a static electric field on He aug-cc-pVTZ |
|
Compute the IRC for HCN <-> NCH interconversion at the RHF/DZP level of theory. |
|
DF SCF 6-31G UHFl vs RHF test Tests DF UHF hessian code for Ca = Cb |
|
Generation of NBO file |
|
OMP2 cc-pVDZ energy for the H2O molecule. |
|
Double-hybrid density functional B2PYLP. Reproduces portion of Table I in S. Grimme’s J. Chem. Phys 124 034108 (2006) paper defining the functional. |
|
MP2.5 cc-pVDZ gradient for the NO radical |
|
DF-MP2 frequency by difference of energies for H2O |
|
External potential sanity check with 0 charge far away Checks if all units behave the same and energy is same as no potential |
|
ROHF-CCSD cc-pVDZ frozen-core energy for the |
|
CCSD/cc-pVDZ dipole polarizability at two frequencies |
|
Water-Argon complex with ECP present; check of UHF Hessian |
|
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! |
|
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. |
|
Various gradients for a strained helium dimer and water molecule |
|
A range-seperated gradient for SO2 to test disk algorithms by explicitly setting low memory |
|
integral conventional OO-REMP/cc-pVDZ engrad single points for the H2O molecule. single point energies were independently checked using the original wavels code |
|
CCSD/sto-3g optical rotation calculation (both gauges) at two frequencies on methyloxirane |
|
This checks that all energy methods can run with a minimal input and set symmetry. |
|
SCF level shift on an ROHF computation |
|
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. |
|
SOS-OMP3 cc-pVDZ geometry optimization for the H2O molecule. |
|
EOM-CC3(ROHF) on CH radical with user-specified basis and properties for particular root |
|
ROHF-EOM-CCSD/DZ analytic gradient lowest |
|
Extrapolated water energies |
|
CC3(UHF)/cc-pVDZ H2O |
|
UHF and ROHF Linear Exchange Algorithm test for benzyl cation |
|
Test that Python Molecule class processes geometry like psi4 Molecule class. |
|
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. |
|
OLCCD cc-pVDZ gradient for the H2O molecule. |
|
Various constrained energy minimizations of HOOH with cc-pvdz RHF. Cartesian-coordinate constrained optimizations of HOOH in internals. |
|
DF-OMP2.5 cc-pVDZ gradients for the H2O+ cation. |
|
OMP2 cc-pVDZ gradient for the H2O molecule. |
|
EOM-CC3/cc-pVTZ on H2O |
|
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. |
|
Test parsed and exotic calls to energy() like zapt4, mp2.5, and cisd are working |
|
SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
|
Extrapolated water energies - conventional integrals version |
|
routing check on lccd, lccsd, cepa(0). |
|
UHF-CCSD(T) cc-pVDZ frozen-core energy for the |
|
An example of using BLAS and LAPACK calls directly from the Psi input file, demonstrating |
|
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 |
|
check that methods can act on single atom |
|
H2O CISD/6-31G** Optimize Geometry by Energies |
|
DFT Functional Test all values update for new BraggSlater radii |
|
ROHF 6-31G** energy of the |
|
Example SAPT computation for ethene*ethine (i.e., ethylene*acetylene), test case 16 from the S22 database |
|
MP2.5 cc-pVDZ gradient for the H2O molecule. |
|
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. |
|
Tests CCENERGY’s CCSD gradient in the presence of a dipole field |
|
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) |
|
Water-Argon complex with ECP present; check of RHF Hessian |
|
DF-CCSD cc-pVDZ energy for the H2O molecule. |
|
SCF STO-3G finite-difference frequencies from energies for H2O |
|
DF-OMP2 cc-pVDZ gradients for the H2O molecule. |
|
integral conventional unrestricted REMP/cc-pVDZ energies for the H2O+ molecule. results were independently verified against the initial wavels implementation |
|
Electrostatic potential and electric field evaluated on a grid around water. |
|
test scf castup with custom basis sets |
|
MBIS calculation on NaCl |
|
Test of SFX2C-1e on Water uncontracted cc-pVDZ The reference numbers are from Lan Cheng’s implementation in Cfour |
|
SCF cc-pVTZ geometry optimzation, with Z-matrix input |
|
Analytic SVWN frequencies, compared to finite difference values |
|
This is a shorter version if isapt1 - does not do cube plots. See isapt1 for full details |
|
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. |
|
FSAPT with external charge on dimer |
|
Mk-MRCCSD(T) single point. |
|
Various constrained energy minimizations of HOOH with cc-pvdz RHF. Cartesian-coordinate constrained optimizations of HOOH in Cartesians. |
|
density fitted OO-REMP/cc-pVDZ engrad single points for the H2O+ molecule. |
|
6-31G** H2O Test RASSCF Energy Point will default to only singles and doubles in the active space |
|
DF-SCF cc-pVDZ multipole moments of benzene, up to 7th order and electrostatic potentials evaluated at the nuclear coordinates |
|
OMP2 cc-pVDZ gradient for the NO radical |
|
MBIS calculation on OH radical |
|
UHF->UHF stability analysis test for BH with cc-pVDZ Test direct SCF with and without symmetry, test PK without symmetry |
|
MP3 cc-pVDZ gradient for the H2O molecule. |
|
Mk-MRCCSD single point. |
|
RHF-CCSD(T) cc-pVQZ frozen-core energy of the BH molecule, with Cartesian input. This version tests the FROZEN_DOCC option explicitly |
|
Kr–Kr nocp energies with all-electron basis set to check frozen core |
|
DF-CCD cc-pVDZ energy for the H2O molecule. |
|
RHF orbitals and density for water. |
|
SCF level shift on an RKS computation |
|
6-31G H2O Test FCI Energy Point |
|
SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
|
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. |
|
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. |
|
check that CC is returning the same values btwn CC*, FNOCC, and DFOCC modules |
|
6-31G** H2O Test CISD Energy Point |
|
SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
|
apply linear fragmentation algorithm to a water cluster |
|
Test FNO-QCISD(T) computation |
|
OLCCD cc-pVDZ energy with B3LYP initial guess for the NO radical |
|
Water-Argon complex with ECP present; check of energies and forces. |
|
SCF STO-3G finite-differences frequencies from gradients for H2O |
|
UHF Dipole Polarizability Test |
|
MP3 cc-pVDZ gradient for the NO radical |
|
SCF level shift on a CUHF computation |
|
External potential calculation involving a TIP3P water and a QM water. Gradient on the external charges is compared to gradient on the QM atoms to validate the gradient on the charges. |
|
OMP2 cc-pVDZ energy for the NO molecule. |
|
DF-MP2 cc-pVDZ gradients for the H2O molecule. |
|
TCSCF cc-pVDZ energy of asymmetrically displaced ozone, with Z-matrix input. |
|
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. |
|
He Dimer VV10 functional test. notes: DFT_VV10_B/C overwrites the NL_DISPERSION_PARAMETERS tuple updated ‘bench’ reference values for new BraggSlater radii. |
|
Accesses basis sets, databases, plugins, and executables in non-install locations |
|
MP2/aug-cc-pvDZ many body energies of an arbitrary Helium complex, addressing 4-body formulas |
|
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. |
|
LCCD cc-pVDZ gradient for the H2O molecule. |
|
Tests analytic CC2 gradients |
|
RHF-CC2-LR/cc-pVDZ static polarizabilities of HOF molecule. |
|
mtd/basis syntax examples |
|
Omega optimization for LRC functional wB97 on water |
|
UHF-CCSD(T) cc-pVDZ frozen-core energy for the |
|
Example of state-averaged CASSCF for the C2 molecule see C. D. Sherrill and P. Piecuch, J. Chem. Phys. 122, 124104 (2005) |
|
DF-MP2 cc-pVDZ frozen core gradient of benzene, computed at the DF-SCF cc-pVDZ geometry |
|
RHF-EOM-CC2/cc-pVDZ lowest two states of each symmetry of H2O. |
|
Ne-Xe dimer MP2 energies with ECP, with electrons correlated then frozen. |
|
RASCI/6-31G** H2O Energy Point |
|
CC2(RHF)/cc-pVDZ energy of H2O. |
|
OMP3 cc-pCVDZ energy with ROHF initial guess for the NO radical |
|
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. |
|
Mk-MRCCSD frequencies. |
|
DF-OMP2.5 cc-pVDZ gradients for the H2O molecule. |
|
DF-MP2 cc-pVDZ gradients for the H2O molecule. |
|
Quick test of external potential in F-SAPT (see fsapt1 for a real example) |
|
Cholesky decomposed OO-REMP/cc-pVDZ energy for the H2O molecule. |
|
CC3/cc-pVDZ H2O |
|
Analytic vs. finite difference DF-SCF frequency test for water. |
|
SCF STO-3G geometry optimzation, with Z-matrix input |
|
Check that C++ Molecule class and qcdb molecule class are reading molecule input strings identically |
|
Check flavors of B3LYP (b3lyp3/b3lyp5) against other programs |
|
cc-pvdz H2O Test coupled-pair CISD against DETCI CISD |
|
SCS-OMP3 cc-pVDZ geometry optimization for the H2O molecule. |
|
DFT Functional Test |
|
wB97X-D test for a large UKS molecule update ref gradient due to new BraggSlater radii |
|
DF-BP86-D2 cc-pVDZ frozen core gradient of S22 HCN updated ref gradient due to new BraggSlater radii |
|
F-SAPT0/jun-cc-pvdz procedure for methane dimer |
|
Sample UHF/6-31G** CH2 computation |
|
CASSCF/6-31G** energy point. Check energy with frozen core/virtual orbs. after semicanonicalization. |
|
td-wb97x singlet excitation energies of methylene (tda) |
|
usapt example with empty beta |
|
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. |
|
Tests SAPT0-D corrections, with a variety of damping functions/parameters |
|
td-uhf test on triplet states of methylene (rpa) |
|
Compute the dipole, quadrupole, and traceless quadrupoles for water. |
|
DCT calculation for the triplet O2 using ODC-06 and ODC-12 functionals. Only simultaneous algorithm is tested. |
|
OMP2.5 cc-pVDZ gradient for the H2O molecule. |
|
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. |
|
MOM excitation from LUMO HOMO+3 |
|
FSAPT with external charge on trimer |
|
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. |
|
Benzene Dimer Out-of-Core HF/cc-pVDZ |
|
OMP2.5 cc-pVDZ energy for the H2O molecule. |
|
DF-BP86-D2 cc-pVDZ frozen core gradient of S22 HCN update ref gradient due to new BraggSlater radii |
|
Test individual integral objects for correctness. |
|
RHF-CCSD 6-31G** all-electron optimization of the H2O molecule |
|
OMP2.5 cc-pVDZ gradient for the NO radical |
|
Sample HF/cc-pVDZ H2O computation all derivatives |
|
check mixing ECP and non-ECP orbital/fitting basis sets in a session |
|
Tests RHF CCSD(T)gradients |
|
Vibrational and thermo analysis of several water isotopologs. Demonstrates Hessian reuse for different temperatures, pressures, and isotopologs |
|
OLCCD cc-pVDZ energy for the H2O molecule. |
|
DF-OMP3 cc-pVDZ gradients for the H2O molecule. |
|
test FCIDUMP functionality for rhf/uhf |
|
B3LYP cc-pVDZ geometry optimzation of phenylacetylene, starting from not quite linear structure updated reference due to new BraggSlater radii |
|
UHF-CCSD(T)/cc-pVDZ |
|
RHF Linear Exchange Algorithm test for water |
|
Analytic UKS SVWN frequencies, compared to finite difference values |
|
RHF aug-cc-pVQZ energy for the BH molecule, with Cartesian input. Various gradients for a strained helium dimer and water molecule |
|
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. |
|
Extrapolated water energies |
|
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 |
|
CASSCF/6-31G** energy point |
|
td-camb3lyp with DiskDF and method/basis specification |
|
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. |
|
Matches Table II a-CCSD(T)/cc-pVDZ H2O @ 2.5 * Re value from Crawford and Stanton, IJQC 98, 601-611 (1998). |
|
UHF gradient for a one-electron system (no beta electrons). |
|
BH single points, checking that program can run multiple instances of DETCI in a single input, without an intervening clean() call |
|
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) |
|
td-uhf test on triplet states of methylene (tda), wfn passing |
|
RHF-CC2-LR/cc-pVDZ dynamic polarizabilities of HOF molecule. |
|
CASSCF/6-31G** energy point |
|
Test if the the guess read in the same basis converges. |
|
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. |
|
OMP2 cc-pVDZ energy for the H2O molecule. |
|
CCSD/sto-3g optical rotation calculation (length gauge only) at two frequencies on methyloxirane |
|
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. |
|
Fractional occupation with symmetry |
|
MBIS calculation on ZnO |
|
EOM-CC2/cc-pVDZ on H2O2 with two excited states in each irrep |
|
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. |
|
RKS Density Matrix based-Integral Screening Test for benzene |
|
MP2 cc-pVDZ gradient for the H2O molecule. |
|
cc-pvdz H2O Test ACPF Energy/Properties |
|
Optimize H2O HF/cc-pVDZ |
|
Various basis set extrapolation tests |
|
MP2 cc-pVDZ gradient for the NO radical |
|
Test if the the guess read in the same basis converges. |
|
6-31G** H2O+ Test CISD Energy Point |
|
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. |
|
This test case shows an example of running the I-SAPT0/aug-cc-pVDZ computation for a positively charged system, illustrating the cation-pi interaction. The SIAO1 link partitioning algorithm is used. The system is taken from http://dx.doi.org/10.1016/j.comptc.2014.02.008 |
|
EOM-CCSD/6-31g excited state transition data for water with two excited states per irrep |
|
OLCCD cc-pVDZ gradient for the NO radical |
|
DF-CCSD cc-pVDZ gradient for the NH molecule. |
|
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. |
|
Tests all grid pruning options available and screening of small weights. Check against grid size. |
|
Mk-MRCCSD(T) single point. |
|
MP2 with a PBE0 reference computation |
|
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. |
|
td-wb97x excitation energies of singlet states of h2o, wfn passing |
|
UHF-CCSD/cc-pVDZ |
|
OMP2 cc-pVDZ energy for the H2O molecule. |
|
RHF-CCSD-LR/cc-pVDZ static polarizability of HOF |
|
Tests to determine full point group symmetry. Currently, these only matter for the rotational symmetry number in thermodynamic computations. |
|
Cholesky decomposed REMP/cc-pVDZ energies for the CO2 molecule. |
|
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. |
|
Lithium test for coverage |
|
6-31G** H2O CCSD optimization by energies, with Z-Matrix input |
|
SCF cc-pVDZ geometry optimzation of ketene, starting from bent structure |
|
CC3(ROHF)/cc-pVDZ H2O |
|
density fitted OO-REMP/cc-pVDZ engrad single points for the H2O molecule. |
|
DFT (hybrids) test of implementations in: hybrid_superfuncs.py |
|
This test case shows an example of running the I-SAPT0/jun-cc-pVDZ computation for 2,4-pentanediol (targeting the intramolecular hydrogen bond between the two hydroxyl groups) The SIAO1 link partitioning algorithm is used. An F-SAPT partitioning follows I-SAPT. |
|
Similar to mints2, but using the BSE to specify the basis sets |
|
ROHF-EOM-CCSD/DZ analytic gradient lowest |
|
Restricted DF-DCT ODC-12 gradient for ethylene with cc-pVDZ/cc-pVDZ-RI standard/auxiliary basis set |
|
Sample HF/cc-pVDZ H2O computation |
|
Tests RHF/ROHF/UHF SCF gradients |
|
wB97X-D cc-pVDZ gradient of S22 HCN update df/pk_ref values due to new BraggSlater radii |
|
Example of state-averaged CASSCF for the C2 molecule |
|
RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = both, omega = (589 355 nm) |
|
check all variety of options parsing |
|
Various constrained energy minimizations of HOOH with cc-pvdz RHF Internal-coordinate constraints in internal-coordinate optimizations. |
|
integral conventional OO-REMP/cc-pVDZ engrad single points for the H2O molecule. |
|
Compute three IP and 2 EA’s for the PH3 molecule |
|
Convergence of many-body gradients of different BSSE schemes |
|
CASSCF/6-31G** energy point |
|
OMP2 cc-pVDZ energy for the NO molecule. |
|
SOS-OMP2 cc-pVDZ geometry optimization for the H2O molecule. |
|
RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = length, omega = (589 355 nm) |
|
optimization with method defined via cbs |
|
6-31G** H2O+ Test CISD Energy Point |
|
MP2 cc-pvDZ properties for Nitrogen oxide |
|
SAPT0 aug-cc-pVTZ computation of the charge transfer energy of the water dimer. |
|
RHF interaction energies using nbody and cbs parts of the driver Ne dimer with mp2/v[dt]z + d:ccsd(t)/vdz |
|
Test computing values of basis functions (puream and non-puream) at points |
|
SAPT0 with S^inf exch-disp20 |
|
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. |
|
DSD-PBEP86 S22 Ammonia test |
|
density fitted REMP/cc-pVDZ energies for the CH3 radical |
|
The multiple guesses for DCT amplitudes for ODC-12. |
|
sapt0 of charged system in ECP basis set |
|
RHF STO-3G (Cartesian) and cc-pVDZ (spherical) water Hessian test, against Psi3 reference values. |
|
Restricted DF-DCT ODC-12 energies with linearly dependent basis functions |
|
RHF 6-31G** energy of water, using the MCSCF module and Z-matrix input. |
|
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. |
|
check distributed driver is correctly passing function kwargs |
|
Single point gradient of 1-2B1 state of H2O+ with EOM-CCSD |
|
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. |
|
OMP3 cc-pVDZ gradient for the NO radical |
|
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. |
|
Spectroscopic constants of H2, and the full ci cc-pVTZ level of theory |
|
Mk-MRCCSD(T) single point. |
|
UFH and B3LYP cc-pVQZ properties for the CH2 molecule. |
|
DF-CCSD(AT) cc-pVDZ energy for the H2O molecule. |
|
Transition-state optimizations of HOOH to both torsional transition states. |
|
Test LDA stability analysis against QChem. |
|
RHF orbitals and density for water. |
|
Benzene Dimer DF-HF/cc-pVDZ |
|
This checks that all energy methods can run with a minimal input and set symmetry. |
|
EOM-CCSD/cc-pVDZ on H2O2 with two excited states in each irrep |
|
incremental Cholesky filtered SCF |
|
A very quick correctness test of F-SAPT (see fsapt1 for a real example) |
|
MBIS calculation on H2O |
|
H2 with tiny basis set, to test basis set parser’s handling of integers |
|
Tests the Psi4 SF-SAPT code |
|
reproduces dipole moments in J.F. Stanton’s “biorthogonal” JCP paper |
|
Computation of VMFC-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
|
SCF STO-3G geometry optimzation, with Z-matrix input, by finite-differences |
|
DF-CCSD(T) cc-pVDZ energy for the NH molecule. |
|
He2+ FCI/cc-pVDZ Transition Dipole Moment |
|
Tests RHF CCSD(T)gradients |
|
DF-CCSD(T) cc-pVDZ energy for the H2O molecule. |
|
run some BLAS benchmarks |
|
6-31G H2O Test FCI Energy Point |
|
Test of SAD/Cast-up (mainly not dying due to file weirdness) |
|
ADIIS test case, from 10.1063/1.3304922 |
|
Compute the IRC for HOOH torsional rotation at the RHF/DZP level of theory. |
|
SCF DZ finite difference frequencies by gradients for C4NH4 |
|
External potential calculation involving a TIP3P water and a QM water. Finite different test of the gradient is performed to validate forces. |
|
Patch of a glycine with a methyl group, to make alanine, then DF-SCF energy calculation with the cc-pVDZ basis set |
|
SAPT0 aug-cc-pVDZ computation of the water-water interaction energy, using the three SAPT codes. |
|
DF-CCSD(T) cc-pVDZ gradient for the NH molecule. |
|
A general test of the MintsHelper function |
|
DF-CCSDL cc-pVDZ energy for the H2O molecule. |
|
CASSCF/6-31G** energy point |
|
SAPT(DFT) aug-cc-pVDZ computation for the water dimer interaction energy. |
|
Computation of NoCP-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
|
cc-pvdz H2O Test CEPA(1) Energy |
|
apply linear fragmentation algorithm to a water cluster |
|
DF-OMP3 cc-pVDZ gradients for the H2O+ cation. |
|
DF-MP2 cc-pVDZ gradient for the NO molecule. |
|
6-31G** H2O Test CISD Energy Point |
|
OMP2 cc-pVDZ energy for the NO molecule. |
|
Gradient regularized asymptotic correction (GRAC) test. |
|
Cholesky decomposed REMP/cc-pVDZ energies for the CH3 radical |
|
density fitted OO-REMP/cc-pVDZ engrad single points for the H2O+ molecule. |
|
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. |
|
Single point gradient of 1-2B2 state of H2O+ with EOM-CCSD |
|
cc3: RHF-CCSD/6-31G** H2O geometry optimization and vibrational frequency analysis by finite-differences of gradients |
|
Sample UHF/cc-pVDZ H2O computation on a doublet cation, using RHF/cc-pVDZ orbitals for the closed-shell neutral as a guess |
|
RKS Linear Exchange Algorithm test for benzene |
|
sapt example with orbital freezing with alkali metal and dMP2 |
|
DF SCF 6-31G analytical vs finite-difference tests Tests DF UHF hessian code for Ca != Cb |
|
RHF STO-3G dipole moment computation, performed by applying a finite electric field and numerical differentiation. |
|
DF-MP2 cc-pVDZ gradient for the NO molecule. |
|
MBIS calculation on OH- (Expanded Arrays) |
|
Frequencies for H2O B3LYP/6-31G* at optimized geometry |
|
Unrestricted DF-DCT ODC-12 gradient for O2 with cc-pVTZ/cc-pVTZ-RI standard/auxiliary basis set |
|
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. |