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 |
|---|---|
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. |
|
RHF orbitals and density for water. |
|
DFT Functional Test |
|
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 |
|
DF-CCDL cc-pVDZ energy for the H2O molecule. |
|
ROHF-EOM-CCSD/DZ analytic gradient lowest \(^{2}A_1\) excited state of H2O+ (B1 excitation) |
|
ROHF-CCSD cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Cartesian input. |
|
Check flavors of B3LYP (b3lyp3/b3lyp5) against other programs |
|
Frozen-fragment opt of C2h methane dimer with user-combined reference points. |
|
Kr–Kr nocp energies with all-electron basis set to check frozen core |
|
Various constrained energy minimizations of HOOH with cc-pvdz RHF. Cartesian-coordinate constrained optimizations of HOOH in Cartesians. |
|
DF-MP2 cc-pVDZ gradients for the H2O molecule. |
|
File retention, docc, socc, and bond distances specified explicitly. |
|
check all variety of options parsing |
|
Computation of VMFC-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
|
Maximum Overlap Method (MOM) Test. MOM is designed to stabilize SCF convergence and to target excited Slater determinants directly. |
|
Benzene Dimer Out-of-Core HF/cc-pVDZ |
|
RHF cc-pVQZ energy for the BH molecule, with Cartesian input. |
|
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! |
|
Vibrational and thermo analysis of several water isotopologs. Demonstrates Hessian reuse for different temperatures and pressures but not for different isotopologs. |
|
Various basis set extrapolation tests |
|
MP3 cc-pVDZ gradient for the NO radical |
|
MP2 cc-pVDZ gradient for the H2O molecule. |
|
wB97X-D test for a large UKS molecule update ref gradient due to new BraggSlater radii |
|
DF-OMP2.5 cc-pVDZ gradients for the H2O molecule. |
|
LCCD cc-pVDZ gradient for the H2O molecule. |
|
check nonphysical masses possible |
|
Compute three IP and 2 EA’s for the PH3 molecule |
|
incremental Cholesky filtered SCF |
|
RASCI/6-31G** H2O Energy Point |
|
DF-BP86-D2 cc-pVDZ frozen core gradient of S22 HCN updated ref gradient due to new BraggSlater radii |
|
Electrostatic potential and electric field evaluated on a grid around water. |
|
RHF-CC2-LR/cc-pVDZ dynamic polarizabilities of HOF molecule. |
|
ROHF-CCSD cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Cartesian input. |
|
cc-pvdz H2O Test CEPA(1) Energy |
|
Mk-MRPT2 single point. \(^1A_1\) F2 state described using the Ms = 0 component of the singlet. Uses TCSCF singlet orbitals. |
|
Matches Table II a-CCSD(T)/cc-pVDZ H2O @ 2.5 * Re value from Crawford and Stanton, IJQC 98, 601-611 (1998). |
|
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) |
|
Check that basis sets can be input with explicit angular momentum format |
|
Restricted DF-DCT ODC-12 energies with linearly dependent basis functions |
|
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. |
|
UFH and B3LYP cc-pVQZ properties for the CH2 molecule. |
|
Tests the Psi4 SF-SAPT code |
|
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 constrained energy minimizations of HOOH with cc-pvdz RHF. Cartesian-coordinate constrained optimizations of HOOH in internals. |
|
SCF cc-pVTZ geometry optimzation, with Z-matrix input |
|
SCF/sto-3g optimization with a hessian every step |
|
RHF CCSD(T) STO-3G frozen-core energy of C4NH4 Anion |
|
Test if the the guess read in the same basis converges. |
|
Tests analytic CC2 gradients |
|
Mk-MRCCSD(T) single point. \(^1A_1\) O$_3` state described using the Ms = 0 component of the singlet. Uses TCSCF orbitals. |
|
DFT (LDA/GGA) test of custom implementations in: gga_superfuncs.py |
|
DFT (hybrids) test of implementations in: hybrid_superfuncs.py |
|
B3LYP cc-pVDZ geometry optimzation of phenylacetylene, starting from not quite linear structure updated reference due to new BraggSlater radii |
|
check that methods can act on single atom |
|
TCSCF cc-pVDZ energy of asymmetrically displaced ozone, with Z-matrix input. |
|
Test FNO-QCISD(T) computation |
|
Various gradients for a strained helium dimer and water molecule |
|
SAPT0 aug-cc-pVTZ computation of the charge transfer energy of the water dimer. |
|
Superficial test of PubChem interface |
|
OMP2 cc-pVDZ energy for the NO molecule. |
|
DF-MP2 frequency by difference of energies for H2O |
|
Triple and Singlet Oxygen energy SOSCF, also tests non-symmetric density matrices |
|
CC2(RHF)/cc-pVDZ energy of H2O. |
|
Various gradients for a strained helium dimer and water molecule |
|
DFT Functional Smoke Test |
|
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. |
|
6-31G H2O Test for coverage |
|
td-camb3lyp with DiskDF and method/basis specification |
|
Test initial SCF guesses on FH and FH+ in cc-pVTZ basis |
|
SCF STO-3G geometry optimzation, with Z-matrix input |
|
F-SAPT0/jun-cc-pvdz procedure for methane dimer |
|
RHF-CCSD(T) cc-pVQZ frozen-core energy of the BH molecule, with Cartesian input. This version tests the FROZEN_DOCC option explicitly |
|
SAPT0 with S^inf exch-disp20 |
|
Finite difference optimization, run in sow/reap mode. |
|
Sample HF/cc-pVDZ H2O computation |
|
MBIS calculation on ZnO |
|
MBIS calculation on OH- (Expanded Arrays) |
|
MP2/aug-cc-pv[DT]Z many body energies of an arbitrary Helium complex Size vs cost tradeoff is rough here |
|
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. |
|
MP2 cc-pvDZ properties for Nitrogen oxide |
|
Analytic SVWN frequencies, compared to finite difference values |
|
ROHF-CCSD cc-pVDZ energy for the \(^2\Sigma^+\) state of the CN radical |
|
CASSCF/6-31G** energy point |
|
External potential calculation with one Ghost atom and one point charge at the same position. |
|
H2 with tiny basis set, to test basis set parser’s handling of integers |
|
SOS-OMP2 cc-pVDZ geometry optimization for the H2O molecule. |
|
Test that Python Molecule class processes geometry like psi4 Molecule class. |
|
Sample UHF/6-31G** CH2 computation |
|
DFT Functional Test for Range-Seperated Hybrids and Ghost atoms |
|
Example potential energy surface scan and CP-correction for Ne2 |
|
Test omega is setable updated wb97x_20,wb97x_03 to account for new BraggSlater radii |
|
SCF DZ finite difference frequencies by gradients for C4NH4 |
|
test roundtrip-ness of dict repr for psi4.core.Molecule and qcdb.Molecule |
|
EOM-CC3(UHF) on CH radical with user-specified basis and properties for particular root |
|
Various DCT analytic gradients for the O2 molecule with 6-31G basis set |
|
Extrapolated water energies |
|
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. |
|
Extrapolated energies with delta correction |
|
SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
|
6-31G** H2O Test RASSCF Energy Point will default to only singles and doubles in the active space |
|
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. |
|
Omega optimization for LRC functional wB97 on water |
|
DF-CCSD(AT) cc-pVDZ energy for the H2O molecule. |
|
DF-OMP2 cc-pVDZ gradients for the H2O molecule. |
|
td-uhf test on triplet states of methylene (tda), wfn passing |
|
Various constrained energy minimizations of HOOH with cc-pvdz RHF Internal-coordinate constraints in internal-coordinate optimizations. |
|
Analytic vs. finite difference DF-SCF frequency test for water. |
|
EOM-CC3/cc-pVTZ on H2O |
|
Various constrained energy minimizations of HOOH with cc-pvdz RHF. For “fixed” coordinates, the final value is provided by the user. |
|
Vibrational and thermo analysis of water trimer (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
|
Test Gibbs free energies at 298 K of N2, H2O, and CH4. |
|
Tests to determine full point group symmetry. Currently, these only matter for the rotational symmetry number in thermodynamic computations. |
|
ROHF stability analysis check for CN with cc-pVDZ. This test corresponds to the rohf-stab test from Psi3. |
|
Single point gradient of 1-1B2 state of H2O with EOM-CCSD |
|
Carbon/UHF Fractionally-Occupied SCF Test Case |
|
CC3(UHF)/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996) |
|
Mk-MRCCSD(T) single point. \(^1A_1\) CH2 state described using the Ms = 0 component of the singlet. Uses RHF singlet orbitals. |
|
CCSD dipole with user-specified basis set |
|
SCF STO-3G geometry optimzation, with Z-matrix input, by finite-differences |
|
SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
|
RHF aug-cc-pVQZ energy for the BH molecule, with Cartesian input. Various gradients for a strained helium dimer and water molecule |
|
Lithium test for coverage |
|
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. |
|
RHF-CCSD 6-31G** all-electron optimization of the H2O molecule |
|
Gradient regularized asymptotic correction (GRAC) test. |
|
OMP2 cc-pVDZ energy for the H2O molecule. |
|
td-uhf test on triplet states of methylene (rpa) |
|
DF-CCD cc-pVDZ energy for the H2O molecule. |
|
Second-order SCF convergnece: Benzene |
|
Compute the IRC for HCN <-> NCH interconversion at the RHF/DZP level of theory. |
|
Test of SFX2C-1e on Water uncontracted cc-pVDZ The reference numbers are from Lan Cheng’s implementation in Cfour |
|
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. |
|
Test of SFX2C-1e on water uncontracted cc-pVDZ-DK The reference numbers are from Lan Cheng’s implementation in Cfour |
|
MP2 cc-pVDZ gradient for the NO radical |
|
Tests SCF gradient in the presence of a dipole field |
|
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) |
|
ROHF-CCSD(T) cc-pVDZ energy for the \(^2\Sigma^+\) state of the CN radical, with Z-matrix input. |
|
CASSCF/6-31G** energy point |
|
Test of SAD/Cast-up (mainly not dying due to file weirdness) |
|
CASSCF/6-31G** energy point |
|
RHF-CCSD-LR/cc-pVDZ static polarizability of HOF |
|
Frozen-core CCSD(T)/cc-pVDZ on C4H4N anion with disk ao algorithm |
|
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. |
|
OMP2.5 cc-pVDZ gradient for the NO radical |
|
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. |
|
OMP2 cc-pVDZ energy for the NO radical |
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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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CCSD/cc-pVDZ optical rotation calculation (both gauges) on Cartesian H2O2 |
|
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. |
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Test parsed and exotic calls to energy() like zapt4, mp2.5, and cisd are working |
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Test if the the guess read in the same basis converges. |
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conventional and density-fitting mp2 test of mp2 itself and setting scs-mp2 |
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CASSCF/6-31G** energy point |
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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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Tests SAPT0-D corrections, with a variety of damping functions/parameters |
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CCSD Response for H2O2 |
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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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UHF-CCSD/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients |
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MBIS calculation on OH radical |
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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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A range-seperated gradient for SO2 to test disk algorithms by explicitly setting low memory |
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RHF 6-31G** energy of water, using the MCSCF module and Z-matrix input. |
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6-31G** H2O Test CISD Energy Point |
|
Extrapolated water energies |
|
td-wb97x excitation energies of singlet states of h2o, wfn passing |
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RHF interaction energies using nbody and cbs parts of the driver Ne dimer with mp2/v[dt]z + d:ccsd(t)/vdz |
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Tests RHF CCSD(T)gradients |
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OLCCD cc-pVDZ gradient for the H2O molecule. |
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OMP2.5 cc-pVDZ energy for the H2O molecule. |
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Test SCF dipole derivatives against old Psi3 reference values |
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UHF-CCSD(T)/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients |
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Optimization followed by frequencies H2O HF/cc-pVDZ |
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td-wb97x singlet excitation energies of methylene (tda) |
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MBIS calculation on NaCl |
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Numpy interface testing |
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RHF STO-3G dipole moment computation, performed by applying a finite electric field and numerical differentiation. |
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6-31G H2O Test FCI Energy Point |
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DSD-PBEP86 S22 Ammonia test |
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6-31G** H2O+ Test CISD Energy Point |
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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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Patch of a glycine with a methyl group, to make alanine, then DF-SCF energy calculation with the cc-pVDZ basis set |
|
BH single points, checking that program can run multiple instances of DETCI in a single input, without an intervening clean() call |
|
SOS-OMP3 cc-pVDZ geometry optimization for the H2O molecule. |
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OMP3 cc-pVDZ gradient for the H2O molecule. |
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DF-OMP2.5 cc-pVDZ energy for the H2O molecule. |
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A general test of the MintsHelper function |
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External potential calculation involving a TIP3P water and a QM water for DFMP2. Finite different test of the gradient is performed to validate forces. |
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RHF-CCSD/cc-pVDZ energy of H2O partitioned into pair energy contributions. |
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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 castup2) that output file doesn’t depend on options (scf_type) being set global or local. This input uses local. |
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ROHF-CCSD(T) cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Cartesian input. |
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6-31G** H2O+ Test CISD Energy Point |
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routing check on lccd, lccsd, cepa(0). |
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Spectroscopic constants of H2, and the full ci cc-pVTZ level of theory |
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RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = both, omega = (589 355 nm) |
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DF-MP2 cc-pVDZ gradients for the H2O molecule. |
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UHF and broken-symmetry UHF energy for molecular hydrogen. |
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CCSD/sto-3g optical rotation calculation (both gauges) at two frequencies on methyloxirane |
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Tests RHF/ROHF/UHF SCF gradients |
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RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = length, omega = (589 355 nm) |
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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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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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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 |
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apply linear fragmentation algorithm to a water cluster |
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UHF STO-3G (Cartesian) and cc-pVDZ (spherical) water Hessian test, against Psi3 reference values. This test should match RHF values exactly |
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Tests RHF CCSD(T)gradients |
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Restricted DF-DCT ODC-12 gradient for ethylene with cc-pVDZ/cc-pVDZ-RI standard/auxiliary basis set |
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Test QCISD(T) for H2O/cc-pvdz Energy |
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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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UHF-CCSD(T) cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Z-matrix input. |
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He2+ FCI/cc-pVDZ Transition Dipole Moment |
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DF-MP2 cc-pVDZ gradient for the NO molecule. |
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UHF-CCSD(T) cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Z-matrix input. |
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CASSCF/6-31G** energy point |
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6-31G MP2 transition-state optimization with initial, computed Hessian. |
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Test method/basis with disk_df |
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This checks that all energy methods can run with a minimal input and set symmetry. |
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Test frequencies by finite differences of energies for planar C4NH4 TS |
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Tests SAPT0-D corrections, with a variety of damping functions/parameters |
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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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CC3/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996) |
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RHF-B-CCD(T)/6-31G** H2O single-point energy (fzc, MO-basis \(\langle ab|cd \rangle\)) |
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6-31G H2O Test FCI Energy Point |
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The multiple guesses for DCT amplitudes for ODC-12. |
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run some BLAS benchmarks |
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cc-pvdz H2O Test ACPF Energy/Properties |
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RHF-EOM-CC2/cc-pVDZ lowest two states of each symmetry of H2O. |
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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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DF-OMP3 cc-pVDZ gradients for the H2O molecule. |
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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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Generation of NBO file |
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Scan fractional occupation of electrons updated values due to new BraggSlater radii |
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SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
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Example of state-averaged CASSCF for the C2 molecule |
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Triple and Singlet Oxygen energy SOSCF, also tests non-symmetric density matrices |
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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. |
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DF-OMP3 cc-pVDZ energy for the H2O+ cation |
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Tests CCENERGY’s CCSD gradient in the presence of a dipole field |
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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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OMP2 cc-pVDZ energy for the NO molecule. |
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OLCCD cc-pVDZ freqs for C2H2 |
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6-31G** UHF CH2 3B1 optimization. Uses a Z-Matrix with dummy atoms, just for demo and testing purposes. |
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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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DF-MP2 cc-pVDZ gradient for the NO molecule. |
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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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MP2.5 cc-pVDZ gradient for the H2O molecule. |
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SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
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ADC(2)/6-31G** on H2O using builtin ADC module |
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UHF->UHF stability analysis test for BH with cc-pVDZ Test direct SCF with and without symmetry, test PK without symmetry |
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6-31G** H2O+ Test CISD Energy Point |
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6-31G** H2O CCSD optimization by energies, with Z-Matrix input |
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Compute three IP and 2 EA’s for the PH3 molecule |
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OMP2.5 cc-pVDZ energy for the H2O molecule. |
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Test SAD SCF guesses on noble gas atom |
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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. |
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A very quick correctness test of F-SAPT (see fsapt1 for a real example) |
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cc-pvdz H2O Test coupled-pair CISD against DETCI CISD |
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OMP2 cc-pVDZ energy for the H2O molecule. |
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CCSD/cc-pVDZ dipole polarizability at two frequencies |
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SCF cc-pVDZ geometry optimzation of ketene, starting from bent structure |
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Single point energies of multiple excited states with EOM-CCSD |
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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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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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DFT Functional Test all values update for new BraggSlater radii |
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SCF STO-3G finite-difference frequencies from energies for H2O |
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check that CC is returning the same values btwn CC*, FNOCC, and DFOCC modules |
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OMP3 cc-pVDZ gradient for the NO radical |
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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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usapt example with empty beta |
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Multilevel computation of water trimer energy (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
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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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DFT JK on-disk test |
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OMP2 cc-pVDZ energy with ROHF initial guess orbitals for the NO radical |
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Compute the dipole polarizability for water with custom basis set. |
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test FCIDUMP functionality for rhf/uhf |
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This checks that all energy methods can run with a minimal input and set symmetry. |
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Quick test of external potential in F-SAPT (see fsapt1 for a real example) |
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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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Tests CAM gradients with and without XC pieces to narrow grid error |
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DF-OMP2.5 cc-pVDZ gradients for the H2O+ cation. |
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DFT Functional Test |
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SCF STO-3G finite-difference tests |
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CONV SCF 6-31G analytical vs finite-difference tests Tests UHF hessian code for Ca != Cb |
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ROHF-EOM-CCSD/DZ analytic gradient lowest \(^{2}B_1\) state of H2O+ (A1 excitation) |
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Test FNO-DF-CCSD(T) energy |
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Multi-fragment opt of C2h methane dimer with user-combined reference points. |
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OLCCD cc-pVDZ gradient for the NO radical |
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6-31G H2O Test FCI Energy Point |
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DF-MP2 frequency by difference of energies for H2O |
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CC2(UHF)/cc-pVDZ energy of H2O+. |
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Compute the dipole, quadrupole, and traceless quadrupoles for water. |
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MBIS calculation on H2O |
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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. |
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EOM-CC2/cc-pVDZ on H2O2 with two excited states in each irrep |
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SCS-OMP3 cc-pVDZ geometry optimization for the H2O molecule. |
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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. |
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External potential calculation involving a TIP3P water and a QM water. Finite different test of the gradient is performed to validate forces. |
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DF-CCSD cc-pVDZ energy for the H2O molecule. |
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mtd/basis syntax examples |
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force occupations in scf |
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SCF STO-3G finite-differences frequencies from gradients for H2O |
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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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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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EOM-CC3(ROHF) on CH radical with user-specified basis and properties for particular root |
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H2O CISD/6-31G** Optimize Geometry by Energies |
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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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DF-CCSD cc-pVDZ gradients for the H2O molecule. |
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Ne-Xe dimer MP2 energies with ECP, with electrons correlated then frozen. |
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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. |
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Benzene Dimer DF-HF/cc-pVDZ |
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MP3 cc-pVDZ gradient for the H2O molecule. |
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CASSCF/6-31G** energy point |
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RHF-CC2-LR/cc-pVDZ static polarizabilities of HOF 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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Test case for Binding Energy of C4H5N (Pyrrole) with CO2 using MP2/def2-TZVPP |
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SAPT(DFT) aug-cc-pVDZ computation for the water dimer interaction energy. |
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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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meta-GGA gradients of water and ssh molecules reference gradients updated due to new BraggSlater radii |
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Tests OMP2 gradient in the presence of a dipole field |
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Compute the IRC for HOOH torsional rotation at the RHF/DZP level of theory. |
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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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EOM-CCSD/cc-pVDZ on H2O2 with two excited states in each irrep |
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OMP3 cc-pCVDZ energy with ROHF initial guess for the NO radical |
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Single point energies of multiple excited states with EOM-CCSD |
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CCSD/sto-3g optical rotation calculation (length gauge only) at two frequencies on methyloxirane |
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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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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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Example SAPT computation for ethene*ethine (i.e., ethylene*acetylene), test case 16 from the S22 database |
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All-electron MP2 6-31G** geometry optimization of water |
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DF-CCSD cc-pVDZ gradients for the H2O molecule. |
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CASSCF/6-31G** energy point. Check energy with frozen core/virtual orbs. after semicanonicalization. |
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reproduces dipole moments in J.F. Stanton’s “biorthogonal” JCP paper |
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LCCD cc-pVDZ gradient for the NO radical |
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OMP2 cc-pVDZ energy for the NO molecule. |
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OLCCD cc-pVDZ energy with B3LYP initial guess for the NO radical |
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DF SCF 6-31G UHFl vs RHF test Tests DF UHF hessian code for Ca = Cb |
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Test SFX2C-1e with a static electric field on He aug-cc-pVTZ |
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RHF CCSD(T) aug-cc-pvtz frozen-core energy of C4NH4 Anion |
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MP2.5 cc-pVDZ gradient for the NO radical |
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ROHF frontier orbitals of CH2(s) and CH2(t). |
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Finite difference of gradients frequency, run in sow/reap mode. |
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DF-CCSD(T) cc-pVDZ energy for the H2O molecule. |
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SCF/cc-pVDZ optimization example with frozen cartesian |
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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 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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Various extrapolated optimization methods for the H2 molecule |
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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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DF SCF 6-31G analytical vs finite-difference tests Tests DF UHF hessian code for Ca != Cb |
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RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = both, omega = (589 355 nm) |
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Check that C++ Molecule class and qcdb molecule class are reading molecule input strings identically |
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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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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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sapt0 of charged system in ECP basis set |
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CI/MCSCF cc-pvDZ properties for Potassium nitrate (rocket fuel!) |
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usapt example with empty beta due to frozen core |
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RHF STO-3G (Cartesian) and cc-pVDZ (spherical) water Hessian test, against Psi3 reference values. |
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Test G2 method for H2O |
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OLCCD cc-pVDZ energy with ROHF initial guess for the NO radical |
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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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Frequencies for H2O B3LYP/6-31G* at optimized geometry |
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DF-SCF cc-pVDZ multipole moments of benzene, up to 7th order and electrostatic potentials evaluated at the nuclear coordinates |
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check SP basis Fortran exponent parsing |
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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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cc3: RHF-CCSD/6-31G** H2O geometry optimization and vibrational frequency analysis by finite-differences of gradients |
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Internal match to psi4, test to match to literature values in litref.in/litref.out |
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DSD S22 Ammonia test |
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CC3(ROHF)/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996) |
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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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Optimize H2O HF/cc-pVDZ |
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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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ROHF and UHF-B-CCD(T)/cc-pVDZ \(^{3}B_1\) CH2 single-point energy (fzc, MO-basis \(\langle ab|cd \rangle\) ) |
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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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Cholesky filter a complete basis |
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DF-CCSD(T) cc-pVDZ gradients for the H2O molecule. |
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OMP2 cc-pVDZ energy for the H2O molecule. |
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DCT calculation for the triplet O2 using DC-06 and DC-12. Only two-step algorithm is tested. |
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OMP3 cc-pCVDZ energy with B3LYP initial guess for the NO radical |
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ROHF-CCSD/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients |
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Multi-fragment opt of C2h methane dimer with user-combined reference points. |
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SCF DZ finite difference frequencies by energies for C4NH4 |
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6-31G** H2O Test CISD Energy Point |
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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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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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SCF cc-pVDZ geometry optimzation, with Z-matrix input |
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Computation of CP-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
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Test individual integral objects for correctness. |
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Test computing values of basis functions (puream and non-puream) at points |
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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. |
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DF-BP86-D2 cc-pVDZ frozen core gradient of S22 HCN update ref gradient due to new BraggSlater radii |
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This checks that all energy methods can run with a minimal input and set symmetry. |
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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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OMP2 cc-pVDZ energy for the H2O molecule. |
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test scf castup with custom basis sets |
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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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SCF DZ allene geometry optimzation, with Cartesian input |
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OMP2.5 cc-pVDZ gradient for the H2O molecule. |
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Test FNO-DF-CCSD(T) energy |
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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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Water-Argon complex with ECP present; check of energies and forces. |
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OLCCD cc-pVDZ energy for the H2O molecule. |
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Accesses basis sets, databases, plugins, and executables in non-install locations |
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Tests all grid pruning options available and screening of small weights. Check against grid size. |
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Mk-MRCCSD frequencies. \(^1A_1\) O$_3` state described using the Ms = 0 component of the singlet. Uses TCSCF orbitals. |
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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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Extrapolated water energies |
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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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Single point gradient of 1-2B2 state of H2O+ with EOM-CCSD |
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Tests DF-MP2 gradient in the presence of a dipole field |
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MP2 with a PBE0 reference computation |
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MBIS calculation on H2O |
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DF-OMP3 cc-pVDZ energy for the H2O molecule. |
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DF-OMP2.5 cc-pVDZ energy for the H2O+ cation |
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Frozen-core CCSD(ROHF)/cc-pVDZ on CN radical with disk-based AO algorithm |
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Double-hybrid density functional B2PYLP. Reproduces portion of Table I in S. Grimme’s J. Chem. Phys 124 034108 (2006) paper defining the functional. |
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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. |
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optimization with method defined via cbs |
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apply linear fragmentation algorithm to a water cluster |
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CCSD/cc-pVDZ optical rotation calculation (length gauge only) on Z-mat H2O2 |
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BH-H2+ FCI/cc-pVDZ Transition Dipole Moment |
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6-31G H2O Test FCI Energy Point |
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Transition-state optimizations of HOOH to both torsional transition states. |
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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. |
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OMP2 cc-pVDZ gradient for the NO radical |
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Convergence of many-body gradients of different BSSE schemes |
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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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Single point gradient of 1-2B1 state of H2O+ with EOM-CCSD |
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RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = length, omega = (589 355 nm) |
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testing aligner on enantiomers based on Table 1 of 10.1021/ci100219f aka J Chem Inf Model 2010 50(12) 2129-2140 |
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DF-OMP3 cc-pVDZ gradients for the H2O+ cation. |
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OMP2 cc-pVDZ gradient for the H2O molecule. |
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F-SAPT0/jun-cc-pvdz procedure for methane dimer |
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DF-CCSDL cc-pVDZ energy for the H2O molecule. |
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Finite difference of energies frequency, run in sow/reap mode. |
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Database calculation, run in sow/reap mode. |
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ZAPT(n)/6-31G NH2 Energy Point, with n=2-25 |
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RHF/cc-pvdz-decontract HCl single-point energy Testing the in line -decontract option for basis sets |
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DFT custom functional test |
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check mixing ECP and non-ECP orbital/fitting basis sets in a session |
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ADC(2)/aug-cc-pVDZ on two water molecules that are distant from 1000 angstroms from each other |
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RHF orbitals and density for water. |
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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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Unrestricted DF-DCT ODC-12 gradient for O2 with cc-pVTZ/cc-pVTZ-RI standard/auxiliary basis set |
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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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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. |
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6-31G** H2O Test CISD Energy Point with subspace collapse |
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OMP3 cc-pVDZ energy for the H2O molecule |
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SCS-OMP2 cc-pVDZ geometry optimization for the H2O molecule. |
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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 |
