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 |
|---|---|
Test parsed and exotic calls to energy() like zapt4, mp2.5, and cisd are working |
|
RHF interaction energies using nbody and cbs parts of the driver Ne dimer with mp2/v[dt]z + d:ccsd(t)/vdz |
|
6-31G H2O Test FCI Energy Point |
|
check that methods can act on single atom |
|
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. |
|
DF-OMP3 cc-pVDZ gradients for the H2O+ cation. |
|
External potential calculation involving a TIP3P water and a QM water. Finite different test of the gradient is performed to validate forces. |
|
DFT Functional Test |
|
OMP3 cc-pCVDZ energy with B3LYP initial guess for the NO radical |
|
MBIS calculation on H2O |
|
Double-hybrid density functional B2PYLP. Reproduces portion of Table I in S. Grimme’s J. Chem. Phys 124 034108 (2006) paper defining the functional. |
|
integral conventional REMP/cc-pVDZ energies for the H2O molecule. results were independently verified against the initial wavels implementation |
|
routing check on lccd, lccsd, cepa(0). |
|
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. |
|
many-body different levels of theory on each body of helium tetramer |
|
ROHF-CCSD/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients |
|
This checks that all energy methods can run with a minimal input and set symmetry. |
|
UHF-CCSD/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients |
|
density fitted OO-REMP/cc-pVDZ engrad single points for the H2O+ molecule. |
|
CI/MCSCF cc-pvDZ properties for Potassium nitrate (rocket fuel!) |
|
All-electron MP2 6-31G** geometry optimization of water |
|
DFT custom functional test |
|
Tests RHF CCSD(T)gradients |
|
Mk-MRCCSD(T) single point. \(^1A_1\) CH2 state described using the Ms = 0 component of the singlet. Uses RHF singlet orbitals. |
|
Multilevel computation of water trimer energy (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
|
Mk-MRCCSD frequencies. \(^1A_1\) O$_3` state described using the Ms = 0 component of the singlet. Uses TCSCF orbitals. |
|
Test FNO-DF-CCSD(T) energy |
|
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. |
|
DF-MP2 frequency by difference of energies for H2O |
|
Transition-state optimizations of HOOH to both torsional transition states. |
|
A range-seperated gradient for SO2 to test disk algorithms by explicitly setting low memory |
|
OLCCD cc-pVDZ gradient for the NO radical |
|
OMP3 cc-pVDZ energy for the H2O molecule |
|
Test fnocc with linear dependencies |
|
density fitted REMP/cc-pVDZ energies for the CH3 radical |
|
6-31G** H2O Test RASSCF Energy Point will default to only singles and doubles in the active space |
|
Single point gradient of 1-2B2 state of H2O+ with EOM-CCSD |
|
B3LYP cc-pVDZ geometry optimzation of phenylacetylene, starting from not quite linear structure updated reference due to new BraggSlater radii |
|
LCCD cc-pVDZ gradient for the NO radical |
|
check all variety of options parsing |
|
UHF-CCSD(T) cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Z-matrix input. |
|
ADIIS test case, from 10.1063/1.3304922 |
|
comparison of DF-MP2 and DLPNO-MP2 with a CBS extrapolation |
|
A general test of the MintsHelper function |
|
MBIS calculation on OH- (Expanded Arrays) |
|
CCSD/sto-3g optical rotation calculation (length gauge only) at two frequencies on methyloxirane |
|
Tests SCF gradient in the presence of a dipole field |
|
UHF->UHF stability analysis test for BH with cc-pVDZ Test direct SCF with and without symmetry, test PK without symmetry |
|
testing aligner on enantiomers based on Table 1 of 10.1021/ci100219f aka J Chem Inf Model 2010 50(12) 2129-2140 |
|
Fractional occupation with symmetry |
|
Cholesky decomposed REMP/cc-pVDZ energies for the CH3 radical |
|
Second-order SCF convergnece: Benzene |
|
This checks that all energy methods can run with a minimal input and set symmetry. |
|
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. |
|
Test SCF dipole derivatives against old Psi3 reference values |
|
DFT Functional Test for Range-Seperated Hybrids and Ghost atoms |
|
RHF aug-cc-pVQZ energy for the BH molecule, with Cartesian input. Various gradients for a strained helium dimer and water molecule |
|
SCF STO-3G finite-difference frequencies from energies for H2O |
|
MP2 cc-pVDZ gradient for the H2O molecule. |
|
He2+ FCI/cc-pVDZ Transition Dipole Moment |
|
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 |
|
OMP2 cc-pVDZ energy for the NO molecule. |
|
BH single points, checking that program can run multiple instances of DETCI in a single input, without an intervening clean() call |
|
Computation of VMFC-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
|
EOM-CC3(ROHF) on CH radical with user-specified basis and properties for particular root |
|
MBIS calculation on H2O |
|
Test omega is setable updated wb97x_20,wb97x_03 to account for new BraggSlater radii |
|
check that CC is returning the same values btwn CC*, FNOCC, and DFOCC modules |
|
EDIIS test case from 10.1063/1.1470195 |
|
Sample HF/cc-pVDZ H2O computation |
|
Test if the the guess read in the same basis converges. |
|
Single point gradient of 1-2B1 state of H2O+ with EOM-CCSD |
|
MBIS calculation on OH radical |
|
Scan fractional occupation of electrons updated values due to new BraggSlater radii |
|
This checks that all energy methods can run with a minimal input and set symmetry. |
|
RHF STO-3G (Cartesian) and cc-pVDZ (spherical) water Hessian test, against Psi3 reference values. |
|
DCT calculation for the triplet O2 using DC-06 and DC-12. Only two-step algorithm is tested. |
|
UHF and ROHF Linear Exchange Algorithm test for benzyl cation |
|
DF-MP2 cc-pVDZ gradient for the NO molecule. |
|
FSAPT with external charge on dimer |
|
MP2 cc-pvDZ properties for Nitrogen oxide |
|
ROHF-EOM-CCSD/DZ analytic gradient lowest \(^{2}B_1\) state of H2O+ (A1 excitation) |
|
CC3(ROHF)/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996) |
|
OMP2 cc-pVDZ gradient for the NO radical |
|
UHF-CCSD(T) cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Z-matrix input. |
|
MP3 cc-pVDZ gradient for the NO radical |
|
DF-MP2 cc-pVDZ gradients for the H2O molecule. |
|
Quick test of external potential in F-SAPT (see fsapt1 for a real example) |
|
DF SCF 6-31G analytical vs finite-difference tests Tests DF UHF hessian code for Ca != Cb |
|
sapt example with orbital freezing with alkali metal and dMP2 |
|
cc-pvdz H2O Test coupled-pair CISD against DETCI CISD |
|
Sample UHF/6-31G** CH2 computation |
|
Carbon/UHF Fractionally-Occupied SCF Test Case |
|
DFT (hybrids) test of implementations in: hybrid_superfuncs.py |
|
Accesses basis sets, databases, plugins, and executables in non-install locations |
|
Example potential energy surface scan and CP-correction for Ne2 |
|
UHF STO-3G (Cartesian) and cc-pVDZ (spherical) water Hessian test, against Psi3 reference values. This test should match RHF values exactly |
|
ROHF and UHF-B-CCD(T)/cc-pVDZ \(^{3}B_1\) CH2 single-point energy (fzc, MO-basis \(\langle ab|cd \rangle\) ) |
|
Extrapolated water energies - density-fitted version |
|
DF-MP2 cc-pVDZ gradients for the H2O molecule. |
|
sapt0 of charged system in ECP basis set |
|
Restricted DF-DCT ODC-12 gradient for ethylene with cc-pVDZ/cc-pVDZ-RI standard/auxiliary basis set |
|
FSAPT with external charge on trimer |
|
Electrostatic potential and electric field evaluated on a grid around water. |
|
MOM excitation from LUMO HOMO+4 |
|
TCSCF cc-pVDZ energy of asymmetrically displaced ozone, with Z-matrix input. |
|
CCSD dipole with user-specified basis set |
|
F-SAPT0/jun-cc-pvdz procedure for methane dimer |
|
DF-SCF cc-pVDZ multipole moments of benzene, up to 7th order and electrostatic potentials evaluated at the nuclear coordinates |
|
DFT Functional Test |
|
conventional and density-fitting mp2 test of mp2 itself and setting scs-mp2 |
|
check nonphysical masses possible |
|
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. |
|
run some BLAS benchmarks |
|
check SP basis Fortran exponent parsing |
|
RHF cc-pVQZ energy for the BH molecule, with Cartesian input. |
|
SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
|
SCF level shift on an RKS computation |
|
ROHF frontier orbitals of CH2(s) and CH2(t). |
|
OMP2.5 cc-pVDZ gradient for the H2O molecule. |
|
MP2 cc-pVDZ gradient for the NO radical |
|
MP3 cc-pVDZ gradient for the H2O molecule. |
|
Mk-MRCCSD(T) single point. \(^1A_1\) CH2 state described using the Ms = 0 component of the singlet. Uses RHF singlet orbitals. |
|
td-uhf test on triplet states of methylene (tda), wfn passing |
|
External potential calculation involving a TIP3P water and a QM water for DFMP2. Finite different test of the gradient is performed to validate forces. |
|
SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
|
SCF cc-pVDZ geometry optimzation, with Z-matrix input |
|
SCF STO-3G geometry optimzation, with Z-matrix input |
|
Compute three IP and 2 EA’s for the PH3 molecule |
|
DF-CCSD cc-pVDZ gradients for the H2O molecule. |
|
DF-CCSD(AT) cc-pVDZ energy for the H2O molecule. |
|
ZAPT(n)/6-31G NH2 Energy Point, with n=2-25 |
|
6-31G** H2O Test CISD Energy Point |
|
Compute three IP and 2 EA’s for the PH3 molecule |
|
MOM excitation from LUMO HOMO+3 |
|
SCF cc-pVTZ geometry optimzation, with Z-matrix input |
|
EOM-CCSD/cc-pVDZ on H2O2 with two excited states in each irrep |
|
apply linear fragmentation algorithm to a water cluster |
|
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. |
|
RHF-CCSD-LR/cc-pVDZ static polarizability of HOF |
|
DSD-PBEP86 S22 Ammonia test |
|
Check that basis sets can be input with explicit angular momentum format |
|
ROHF-CCSD cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Cartesian input. |
|
Example of state-averaged CASSCF for the C2 molecule |
|
Computation of CP-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
|
Frozen-core CCSD(ROHF)/cc-pVDZ on CN radical with disk-based AO algorithm |
|
External potential calculation with one Ghost atom and one point charge at the same position. |
|
ROHF-CCSD cc-pVDZ energy for the \(^2\Sigma^+\) state of the CN radical |
|
MP2/aug-cc-pvDZ many body energies of an arbitrary Helium complex, addressing 4-body formulas |
|
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. |
|
Various constrained energy minimizations of HOOH with cc-pvdz RHF. Cartesian-coordinate constrained optimizations of HOOH in Cartesians. |
|
density fitted REMP/cc-pVDZ energies for the CO2 molecule. |
|
6-31G** UHF CH2 3B1 optimization. Uses a Z-Matrix with dummy atoms, just for demo and testing purposes. |
|
DF-CCSD(T) cc-pVDZ gradients for the H2O molecule. |
|
Test SAD SCF guesses on noble gas atom |
|
Various gradients for a strained helium dimer and water molecule |
|
UHF gradient for a one-electron system (no beta electrons). |
|
OLCCD cc-pVDZ energy with B3LYP initial guess for the NO radical |
|
Tests analytic CC2 gradients |
|
mtd/basis syntax examples |
|
UHF-CCSD(T)/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients |
|
RHF Linear Exchange Algorithm test for water |
|
SCF level shift on a CUHF computation |
|
Mk-MRCCSD(T) single point. \(^1A_1\) O$_3` state described using the Ms = 0 component of the singlet. Uses TCSCF orbitals. |
|
Tests to determine full point group symmetry. Currently, these only matter for the rotational symmetry number in thermodynamic computations. |
|
Triple and Singlet Oxygen energy SOSCF, also tests non-symmetric density matrices |
|
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. |
|
ROHF-CCSD(T) cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Cartesian input. |
|
OMP2 cc-pVDZ energy for the NO molecule. |
|
TD-HF test variable access |
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Single point energies of multiple excited states with EOM-CCSD |
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td-wb97x excitation energies of singlet states of h2o, wfn passing |
|
DFT Functional Test all values update for new BraggSlater radii |
|
CC2(UHF)/cc-pVDZ energy of H2O+. |
|
DF-OMP2.5 cc-pVDZ gradients for the H2O molecule. |
|
Various extrapolated optimization methods for the H2 molecule |
|
Check that C++ Molecule class and qcdb molecule class are reading molecule input strings identically |
|
td-camb3lyp with DiskDF and method/basis specification |
|
SAPT0 aug-cc-pVDZ computation of the water-water interaction energy, using the three SAPT codes. |
|
Test SFX2C-1e with a static electric field on He aug-cc-pVTZ |
|
Various DCT analytic gradients for the O2 molecule with 6-31G basis set |
|
Cholesky decomposed OO-REMP/cc-pVDZ energy for the H2O molecule. |
|
SCF DZ finite difference frequencies by energies for C4NH4 |
|
Extrapolated energies with delta correction |
|
An example of using BLAS and LAPACK calls directly from the Psi input file, demonstrating |
|
DF-BP86-D2 cc-pVDZ frozen core gradient of S22 HCN update ref gradient due to new BraggSlater radii |
|
Superficial test of PubChem interface |
|
CC3/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996) |
|
RHF orbitals and density for water. |
|
RKS Density Matrix based-Integral Screening Test for benzene |
|
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. |
|
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. |
|
RHF 6-31G** energy of water, using the MCSCF module and Z-matrix input. |
|
Test if the the guess read in the same basis converges. |
|
wB97X-D test for a large UKS molecule update ref gradient due to new BraggSlater radii |
|
MBIS calculation on ZnO |
|
test roundtrip-ness of dict repr for psi4.core.Molecule and qcdb.Molecule |
|
Sample HF/cc-pVDZ H2O computation all derivatives |
|
CCSD/cc-pVDZ optical rotation calculation (length gauge only) on Z-mat H2O2 |
|
RHF-B-CCD(T)/6-31G** H2O single-point energy (fzc, MO-basis \(\langle ab|cd \rangle\)) |
|
density fitted OO-REMP/cc-pVDZ engrad single points for the H2O molecule. |
|
Extrapolated water energies |
|
ADC(2)/aug-cc-pVDZ on two water molecules that are distant from 1000 angstroms from each other |
|
RHF/cc-pvdz-decontract HCl single-point energy Testing the in line -decontract option for basis sets |
|
DF-MP2 frequency by difference of energies for H2O |
|
MP2/aug-cc-pv[DT]Z many body energies of an arbitrary Helium complex Size vs cost tradeoff is rough here |
|
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. |
|
DF-CCSD cc-pVDZ gradients for the H2O molecule. |
|
The multiple guesses for DCT amplitudes for ODC-12. |
|
H2 with tiny basis set, to test basis set parser’s handling of integers |
|
Various constrained energy minimizations of HOOH with cc-pvdz RHF. Cartesian-coordinate constrained optimizations of HOOH in internals. |
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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. |
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check distributed driver is correctly passing function kwargs |
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integral conventional OO-REMP/cc-pVDZ engrad single points for the H2O molecule. |
|
OMP2 cc-pVDZ energy for the NO molecule. |
|
RHF-CCSD(T) cc-pVQZ frozen-core energy of the BH molecule, with Cartesian input. This version tests the FROZEN_DOCC option explicitly |
|
DF-OMP2.5 cc-pVDZ energy for the H2O molecule. |
|
Generation of NBO file |
|
DF-CCD cc-pVDZ energy for the H2O molecule. |
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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. |
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Check flavors of B3LYP (b3lyp3/b3lyp5) against other programs |
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RHF-CCSD 6-31G** all-electron optimization of the H2O molecule |
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Patch of a glycine with a methyl group, to make alanine, then DF-SCF energy calculation with the cc-pVDZ basis set |
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Water-Argon complex with ECP present; check of UHF Hessian |
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CASSCF/6-31G** energy point |
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Tests OMP2 gradient in the presence of a dipole field |
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MP2.5 cc-pVDZ gradient for the H2O molecule. |
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optimization with method defined via cbs |
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Various gradients for a strained helium dimer and water molecule |
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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. |
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CCSD/cc-pVDZ optical rotation calculation (both gauges) on Cartesian H2O2 |
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Test of all different algorithms and reference types for SCF, on singlet and triplet O2, using the cc-pVTZ basis set. |
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File retention, docc, socc, and bond distances specified explicitly. |
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Analytic vs. finite difference DF-SCF frequency test for water. |
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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. |
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Test QCISD(T) for H2O/cc-pvdz Energy |
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Tests all grid pruning options available and screening of small weights. Check against grid size. |
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SCF/cc-pVDZ optimization example with frozen cartesian |
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MP2 with a PBE0 reference computation |
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Spectroscopic constants of H2, and the full ci cc-pVTZ level of theory |
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td-wb97x singlet excitation energies of methylene (tda) |
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OMP2 cc-pVDZ energy for the H2O molecule. |
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EOM-CCSD/6-31g excited state transition data for water cation |
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DF-CCSDL cc-pVDZ energy for the H2O molecule. |
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Mk-MRCCSD single point. \(^3 \Sigma ^-\) O2 state described using the Ms = 0 component of the triplet. Uses ROHF triplet orbitals. |
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CC3(UHF)/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996) |
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DF-CCDL cc-pVDZ energy for the H2O molecule. |
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SCF DZ allene geometry optimzation, with Cartesian input |
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Test of SAD/Cast-up (mainly not dying due to file weirdness) |
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td-camb3lyp with DiskDF and method/basis specification |
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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. |
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SAPT0 aug-cc-pVTZ computation of the charge transfer energy of the water dimer. |
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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. |
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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. |
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Test computing values of basis functions (puream and non-puream) at points |
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Test that Python Molecule class processes geometry like psi4 Molecule class. |
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Test of SFX2C-1e on Water uncontracted cc-pVDZ The reference numbers are from Lan Cheng’s implementation in Cfour |
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SCF DZ finite difference frequencies by gradients for C4NH4 |
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DF SCF 6-31G UHFl vs RHF test Tests DF UHF hessian code for Ca = Cb |
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CCSD Response for H2O2 |
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Mk-MRCCSD(T) single point. \(^1A_1\) CH2 state described using the Ms = 0 component of the singlet. Uses RHF singlet orbitals. |
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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. |
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integral conventional OO-REMP/cc-pVDZ engrad single points for the H2O molecule. single point energies were independently checked using the original wavels code |
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apply linear fragmentation algorithm to a water cluster |
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DF-CCSD(T) cc-pVDZ energy for the H2O molecule. |
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CASSCF/6-31G** energy point |
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SAPT2+3 with S^inf exch-ind30 Geometries taken from the S66x10 database, the shortest-range point (R = 0.7 R_e) |
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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. |
|
DF-OMP3 cc-pVDZ gradients for the H2O molecule. |
|
SCF cc-pVDZ geometry optimzation of ketene, starting from bent structure |
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OLCCD cc-pVDZ freqs for C2H2 |
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BH-H2+ FCI/cc-pVDZ Transition Dipole Moment |
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cc-pvdz H2O Test ACPF Energy/Properties |
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Compute the dipole polarizability for water with custom basis set. |
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td-uhf test on triplet states of methylene (rpa) |
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OMP2.5 cc-pVDZ energy for the H2O molecule. |
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Frozen-core CCSD(T)/cc-pVDZ on C4H4N anion with disk ao algorithm |
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UFH and B3LYP cc-pVQZ properties for the CH2 molecule. |
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Test Gibbs free energies at 298 K of N2, H2O, and CH4. |
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Computation of NoCP-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
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DFT (LDA/GGA) test of custom implementations in: gga_superfuncs.py |
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reproduces dipole moments in J.F. Stanton’s “biorthogonal” JCP paper |
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cc-pvdz H2O Test CEPA(1) Energy |
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Cholesky filter a complete basis |
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test FCIDUMP functionality for rhf/uhf |
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Vibrational and thermo analysis of water trimer (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
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Compute the IRC for HOOH torsional rotation at the RHF/DZP level of theory. |
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CASSCF/6-31G** energy point |
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CCSD/cc-pVDZ dipole polarizability at two frequencies |
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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. |
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Vibrational and thermo analysis of several water isotopologs. Demonstrates Hessian reuse for different temperatures, pressures, and isotopologs |
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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. |
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CASSCF/6-31G** energy point |
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LCCD cc-pVDZ gradient for the H2O molecule. |
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Tests RHF CCSD(T)gradients |
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Unrestricted DF-DCT ODC-12 gradient for O2 with cc-pVTZ/cc-pVTZ-RI standard/auxiliary basis set |
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Convergence of many-body gradients of different BSSE schemes |
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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. |
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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. |
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Tests CCENERGY’s CCSD gradient in the presence of a dipole field |
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Restricted DF-DCT ODC-12 energies with linearly dependent basis functions |
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Cholesky decomposed REMP/cc-pVDZ energies for the CO2 molecule. |
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DFT JK on-disk test |
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SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
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Test method/basis with disk_df |
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Triple and Singlet Oxygen energy SOSCF, also tests non-symmetric density matrices |
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Computation of VMFC-corrected water trimer Hessian (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
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OMP3 cc-pVDZ gradient for the H2O molecule. |
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UHF Dipole Polarizability Test |
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Various constrained energy minimizations of HOOH with cc-pvdz RHF. For “fixed” coordinates, the final value is provided by the user. |
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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) |
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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. |
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RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = both, omega = (589 355 nm) |
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OMP2 cc-pVDZ energy for the H2O molecule. |
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Tests RHF/ROHF/UHF SCF gradients |
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DFT Functional Smoke Test |
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OMP3 cc-pVDZ gradient for the NO radical |
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MBIS calculation on NaCl |
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6-31G** H2O Test CISD Energy Point with subspace collapse |
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meta-GGA gradients of water and ssh molecules reference gradients updated due to new BraggSlater radii |
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SCS-OMP2 cc-pVDZ geometry optimization for the H2O molecule. |
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Omega optimization for LRC functional wB97 on water |
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F-SAPT0/jun-cc-pvdz procedure for methane dimer |
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ROHF-CCSD(T) cc-pVDZ energy for the \(^2\Sigma^+\) state of the CN radical, with Z-matrix input. |
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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. |
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CASSCF/6-31G** energy point |
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6-31G** H2O+ Test CISD Energy Point |
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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. |
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OLCCD cc-pVDZ energy for the H2O molecule. |
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Tests CAM gradients with and without XC pieces to narrow grid error |
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OMP2 cc-pVDZ gradient for the H2O molecule. |
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CASSCF/6-31G** energy point |
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Vibrational and thermo analysis of several water isotopologs. Demonstrates Hessian reuse for different temperatures and pressures but not for different isotopologs. |
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H2O CISD/6-31G** Optimize Geometry by Energies |
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RASCI/6-31G** H2O Energy Point |
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Test FNO-QCISD(T) computation |
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DF-CCSD cc-pVDZ energy for the H2O molecule. |
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RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = length, omega = (589 355 nm) |
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Single-point gradient, analytic and via finite-differences of 2-1A1 state of H2O with EOM-CCSD |
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DF-MP2 cc-pVDZ gradient for the NO molecule. |
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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. |
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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. |
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test scf castup with custom basis sets |
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6-31G** H2O Test CISD Energy Point |
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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. |
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RHF-CC2-LR/cc-pVDZ dynamic polarizabilities of HOF molecule. |
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6-31G H2O Test FCI Energy Point |
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Example SAPT computation for ethene*ethine (i.e., ethylene*acetylene), test case 16 from the S22 database |
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Patch of a glycine with a methyl group, to make alanine, then DF-SCF energy calculation with the cc-pVDZ basis set |
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RKS Linear Exchange Algorithm test for benzene |
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RHF-CC2-LR/cc-pVDZ static polarizabilities of HOF molecule. |
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usapt example with empty beta due to frozen core |
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Tests DF-MP2 gradient in the presence of a dipole field |
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incremental Cholesky filtered SCF |
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RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = length, omega= (589 355 nm) |
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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. |
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force occupations in scf |
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6-31G H2O Test FCI Energy Point |
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Computation of VMFC-corrected HF dimer Hessian |
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SAPT(DFT) aug-cc-pVDZ computation for the water dimer interaction energy. |
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DF-OMP3 cc-pVDZ energy for the H2O molecule. |
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Maximum Overlap Method (MOM) Test. MOM is designed to stabilize SCF convergence and to target excited Slater determinants directly. |
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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. |
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OMP2.5 cc-pVDZ energy for the H2O molecule. |
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SCF STO-3G finite-difference tests |
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HF/cc-pVDZ many body energies of an arbitrary noble gas trimer complex Size vs cost tradeoff is rough here |
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Test initial SCF guesses on FH and FH+ in cc-pVTZ basis |
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OMP2 cc-pVDZ energy for the NO radical |
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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! |
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6-31G H2O Test for coverage |
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OLCCD cc-pVDZ energy with ROHF initial guess for the NO radical |
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He Dimer VV10 functional test. notes: DFT_VV10_B/C overwrites the NL_DISPERSION_PARAMETERS tuple updated ‘bench’ reference values for new BraggSlater radii. |
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ADC(2)/6-31G** on H2O using builtin ADC module |
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SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
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cc3: RHF-CCSD/6-31G** H2O geometry optimization and vibrational frequency analysis by finite-differences of gradients |
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OLCCD cc-pVDZ gradient for the H2O molecule. |
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Mk-MRCCSD single point. \(^3 \Sigma ^-\) O2 state described using the Ms = 0 component of the triplet. Uses ROHF triplet orbitals. |
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CONV SCF 6-31G analytical vs finite-difference tests Tests UHF hessian code for Ca != Cb |
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DF-MP2 cc-pVDZ frozen core gradient of benzene, computed at the DF-SCF cc-pVDZ geometry |
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RHF-EOM-CC2/cc-pVDZ lowest two states of each symmetry of H2O. |
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This is a shorter version if isapt1 - does not do cube plots. See isapt1 for full details |
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Ne-Xe dimer MP2 energies with ECP, with electrons correlated then frozen. |
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Benzene Dimer DF-HF/cc-pVDZ |
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Compute the IRC for HCN <-> NCH interconversion at the RHF/DZP level of theory. |
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DF-BP86-D2 cc-pVDZ frozen core gradient of S22 HCN updated ref gradient due to new BraggSlater radii |
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Optimization followed by frequencies H2O HF/cc-pVDZ |
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6-31G** H2O Test RASSCF Energy Point will default to only singles and doubles in the active space |
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Example of state-averaged CASSCF for the C2 molecule see C. D. Sherrill and P. Piecuch, J. Chem. Phys. 122, 124104 (2005) |
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6-31G H2O Test FCI Energy Point |
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DF-OMP2 cc-pVDZ gradients for the H2O molecule. |
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ROHF-EOM-CCSD/DZ analytic gradient lowest \(^{2}A_1\) excited state of H2O+ (B1 excitation) |
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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. |
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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. |
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DF-OMP3 cc-pVDZ energy for the H2O+ cation |
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RHF CCSD(T) cc-pVDZ frozen-core energy of C4NH4 Anion |
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6-31G** H2O+ Test CISD Energy Point |
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OMP2 cc-pVDZ energy for the H2O molecule. |
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Gradient regularized asymptotic correction (GRAC) test. |
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analog of fsapt-ext-abc with molecule and external potentials in Bohr |
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Test individual integral objects for correctness. |
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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) |
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RHF STO-3G dipole moment computation, performed by applying a finite electric field and numerical differentiation. |
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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. |
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SCF/sto-3g optimization with a hessian every step |
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Tests SAPT0-D corrections, with a variety of damping functions/parameters |
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SCF level shift on an ROHF computation |
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Single point energies of multiple excited states with EOM-CCSD |
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Single point gradient of 1-1B2 state of H2O with EOM-CCSD |
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DF-OMP2.5 cc-pVDZ gradients for the H2O+ cation. |
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OMP2 cc-pVDZ energy for the NO molecule. |
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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. |
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RHF-CCSD/cc-pVDZ energy of H2O partitioned into pair energy contributions. |
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RI-SCF cc-pVTZ energy of water, with Z-matrix input and cc-pVTZ-RI auxilliary basis. |
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CASSCF/6-31G** energy point. Check energy with frozen core/virtual orbs. after semicanonicalization. |
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Water-Argon complex with ECP present; check of RHF Hessian |
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A very quick correctness test of F-SAPT (see fsapt1 for a real example) |
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Test G2 method for H2O |
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SAPT0 with S^inf exch-disp20 |
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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. |
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Frequencies for H2O B3LYP/6-31G* at optimized geometry |
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Various basis set extrapolation tests |
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Numpy interface testing |
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6-31G** H2O+ Test CISD Energy Point |
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SOS-OMP3 cc-pVDZ geometry optimization for the H2O molecule. |
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integral conventional unrestricted REMP/cc-pVDZ energies for the H2O+ molecule. results were independently verified against the initial wavels implementation |
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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 |
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SCF level shift on a UHF computation |
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6-31G** H2O CCSD optimization by energies, with Z-Matrix input |
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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) |
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ROHF-CCSD cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Cartesian input. |
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check mixing ECP and non-ECP orbital/fitting basis sets in a session |
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Optimize H2O HF/cc-pVDZ |
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Analytic SVWN frequencies, compared to finite difference values |
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Mk-MRPT2 single point. \(^1A_1\) F2 state described using the Ms = 0 component of the singlet. Uses TCSCF singlet orbitals. |
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RHF Density Matrix based-Integral Screening Test for water |
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RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = both, omega = (589 355 nm) |
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RHF orbitals and density for water. |
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Compute the dipole, quadrupole, and traceless quadrupoles for water. |
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SOS-OMP2 cc-pVDZ geometry optimization for the H2O molecule. |
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Tests the Psi4 SF-SAPT code |
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OMP2 cc-pVDZ energy with ROHF initial guess orbitals for the NO radical |
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ROHF-EOM-CCSD/DZ on the lowest two states of each irrep in \(^{3}B_1\) CH2. |
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MP2.5 cc-pVDZ gradient for the NO radical |
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usapt example with empty beta |
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wB97X-D cc-pVDZ gradient of S22 HCN update df/pk_ref values due to new BraggSlater radii |
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comparison of DF-MP2 and DLPNO-MP2 |
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Tests SAPT0-D corrections, with a variety of damping functions/parameters |
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ROHF 6-31G** energy of the \(^{3}B_1\) state of CH2, with Z-matrix input. The occupations are specified explicitly. |
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OMP2 cc-pVDZ energy for the H2O molecule. |
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Test of SFX2C-1e on water uncontracted cc-pVDZ-DK The reference numbers are from Lan Cheng’s implementation in Cfour |
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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. |
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Extrapolated water energies |
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Kr–Kr nocp energies with all-electron basis set to check frozen core |
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Sample UHF/cc-pVDZ H2O computation on a doublet cation, using RHF/cc-pVDZ orbitals for the closed-shell neutral as a guess |
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Extrapolated water energies - conventional integrals version |
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SCF STO-3G geometry optimzation, with Z-matrix input, by finite-differences |
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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. |
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Benzene Dimer Out-of-Core HF/cc-pVDZ |
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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. |
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CC2(RHF)/cc-pVDZ energy of H2O. |
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Lithium test for coverage |
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ROHF stability analysis check for CN with cc-pVDZ. This test corresponds to the rohf-stab test from Psi3. |
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OMP3 cc-pCVDZ energy with ROHF initial guess for the NO radical |
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EOM-CC2/cc-pVDZ on H2O2 with two excited states in each irrep |
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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. |
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DCT calculation for the triplet O2 using ODC-06 and ODC-12 functionals. Only simultaneous algorithm is tested. |
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Matches Table II a-CCSD(T)/cc-pVDZ H2O @ 2.5 * Re value from Crawford and Stanton, IJQC 98, 601-611 (1998). |
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OMP2.5 cc-pVDZ gradient for the NO radical |
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Water-Argon complex with ECP present; check of energies and forces. |
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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 |
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SCS-OMP3 cc-pVDZ geometry optimization for the H2O molecule. |
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EOM-CCSD/6-31g excited state transition data for water with two excited states per irrep |
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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. |
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Test FNO-DF-CCSD(T) energy |
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Various constrained energy minimizations of HOOH with cc-pvdz RHF Internal-coordinate constraints in internal-coordinate optimizations. |
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EOM-CC3(UHF) on CH radical with user-specified basis and properties for particular root |
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DF-OMP2.5 cc-pVDZ energy for the H2O+ cation |
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density fitted OO-REMP/cc-pVDZ engrad single points for the H2O+ molecule. |
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Test case for Binding Energy of C4H5N (Pyrrole) with CO2 using MP2/def2-TZVPP |
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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. |
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EOM-CC3/cc-pVTZ on H2O |
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CCSD/sto-3g optical rotation calculation (both gauges) at two frequencies on methyloxirane |
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SCF STO-3G finite-differences frequencies from gradients for H2O |
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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. |
