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 |
|---|---|
An example of using BLAS and LAPACK calls directly from the Psi input file, demonstrating |
|
SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
|
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. |
|
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) |
|
ROHF and UHF-B-CCD(T)/cc-pVDZ \(^{3}B_1\) CH2 single-point energy (fzc, MO-basis \(\langle ab|cd \rangle\) ) |
|
B3LYP cc-pVDZ geometry optimzation of phenylacetylene, starting from not quite linear structure updated reference due to new BraggSlater radii |
|
External potential calculation with one Ghost atom and one point charge at the same position. |
|
OMP2 cc-pVDZ energy with ROHF initial guess orbitals for the NO radical |
|
MBIS calculation on ZnO |
|
RHF 6-31G** energy of water, using the MCSCF module and Z-matrix input. |
|
Convergence of many-body gradients of different BSSE schemes |
|
Spectroscopic constants of H2, and the full ci cc-pVTZ level of theory |
|
OMP2 cc-pVDZ energy for the NO molecule. |
|
OMP2.5 cc-pVDZ gradient for the NO radical |
|
Computation of VMFC-corrected water trimer Hessian (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
|
Extrapolated water energies |
|
Test omega is setable updated wb97x_20,wb97x_03 to account for new BraggSlater radii |
|
OMP2.5 cc-pVDZ energy for the H2O molecule. |
|
Database calculation, so no molecule section in input file. Portions of the full databases, restricted by subset keyword, are computed by sapt0 and dfmp2 methods. |
|
Tests SCF gradient in the presence of a dipole field |
|
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. |
|
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. |
|
Vibrational and thermo analysis of several water isotopologs. Demonstrates Hessian reuse for different temperatures, pressures, and isotopologs |
|
Extrapolated water energies - density-fitted version |
|
CASSCF/6-31G** energy point |
|
Various constrained energy minimizations of HOOH with cc-pvdz RHF. Cartesian-coordinate constrained optimizations of HOOH in internals. |
|
DF-CCSD cc-pVDZ gradients for the H2O molecule. |
|
Tests SAPT0-D corrections, with a variety of damping functions/parameters |
|
Tests to determine full point group symmetry. Currently, these only matter for the rotational symmetry number in thermodynamic computations. |
|
MP2/aug-cc-pvDZ many body energies of an arbitrary Helium complex, addressing 4-body formulas |
|
SAPT0 aug-cc-pVTZ computation of the charge transfer energy of the water dimer. |
|
6-31G H2O Test FCI Energy Point |
|
DF-OMP2.5 cc-pVDZ gradients for the H2O molecule. |
|
DF-CCSD(T) cc-pVDZ energy for the NH molecule. |
|
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. |
|
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. |
|
Spin-restricted DC-06 counterpart of dct1. |
|
many-body different levels of theory on each body of helium tetramer |
|
CC3/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996) |
|
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. |
|
EDIIS test case from 10.1063/1.1470195 |
|
6-31G** H2O Test RASSCF Energy Point will default to only singles and doubles in the active space |
|
OMP3 cc-pCVDZ energy with ROHF initial guess for the NO radical |
|
Mk-MRCCSD(T) single point. \(^1A_1\) CH2 state described using the Ms = 0 component of the singlet. Uses RHF singlet orbitals. |
|
Frozen-core CCSD(T)/cc-pVDZ on C4H4N anion with disk ao algorithm |
|
SCF DZ finite difference frequencies by energies for C4NH4 |
|
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. |
|
Single point energies of multiple excited states with EOM-CCSD |
|
Computation of NoCP-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
|
RASCI/6-31G** H2O Energy Point |
|
This is a shorter version if isapt1 - does not do cube plots. See isapt1 for full details |
|
TD-HF test variable access |
|
analog of fsapt-ext-abc with molecule and external potentials in Bohr |
|
test roundtrip-ness of dict repr for psi4.core.Molecule and qcdb.Molecule |
|
Sample UHF/cc-pVDZ H2O computation on a doublet cation, using RHF/cc-pVDZ orbitals for the closed-shell neutral as a guess |
|
td-camb3lyp with DiskDF and method/basis specification |
|
HF/cc-pVDZ many body energies of an arbitrary noble gas trimer complex Size vs cost tradeoff is rough here |
|
SCS-OMP2 cc-pVDZ geometry optimization for the H2O molecule. |
|
This checks that all energy methods can run with a minimal input and set symmetry. |
|
OLCCD cc-pVDZ energy with ROHF initial guess for the NO radical |
|
check nonphysical masses possible |
|
RHF/cc-pvdz-decontract HCl single-point energy Testing the in line -decontract option for basis sets |
|
DF-OMP2.5 cc-pVDZ gradients for the H2O+ cation. |
|
Various constrained energy minimizations of HOOH with cc-pvdz RHF. For “fixed” coordinates, the final value is provided by the user. |
|
CC2(RHF)/cc-pVDZ energy of H2O. |
|
Mk-MRCCSD(T) single point. \(^1A_1\) CH2 state described using the Ms = 0 component of the singlet. Uses RHF singlet orbitals. |
|
RHF-EOM-CC2/cc-pVDZ lowest two states of each symmetry of H2O. |
|
optimization with method defined via cbs |
|
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. |
|
Various constrained energy minimizations of HOOH with cc-pvdz RHF Internal-coordinate constraints in internal-coordinate optimizations. |
|
OMP3 cc-pCVDZ energy with B3LYP initial guess for the NO radical |
|
ROHF-CCSD cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Cartesian input. |
|
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. |
|
DFT JK on-disk test |
|
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. |
|
Restricted DF-DCT ODC-12 gradient for ethylene with cc-pVDZ/cc-pVDZ-RI standard/auxiliary basis set |
|
MP2 cc-pVDZ gradient for the H2O molecule. |
|
Test FNO-QCISD(T) computation |
|
Tests RHF/ROHF/UHF SCF gradients |
|
sapt example with orbital freezing with alkali metal and dMP2 |
|
OMP3 cc-pVDZ gradient for the H2O molecule. |
|
RHF-B-CCD(T)/6-31G** H2O single-point energy (fzc, MO-basis \(\langle ab|cd \rangle\)) |
|
Check flavors of B3LYP (b3lyp3/b3lyp5) against other programs |
|
6-31G** H2O Test CISD Energy Point |
|
RHF STO-3G (Cartesian) and cc-pVDZ (spherical) water Hessian test, against Psi3 reference values. |
|
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. |
|
Sample HF/cc-pVDZ H2O computation |
|
SCF STO-3G geometry optimzation, with Z-matrix input |
|
ROHF-EOM-CCSD/DZ analytic gradient lowest \(^{2}A_1\) excited state of H2O+ (B1 excitation) |
|
DF-MP2 cc-pVDZ gradients for the H2O molecule. |
|
meta-GGA gradients of water and ssh molecules reference gradients updated due to new BraggSlater radii |
|
ROHF-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. |
|
check SP basis Fortran exponent parsing |
|
DF-MP2 cc-pVDZ frozen core gradient of benzene, computed at the DF-SCF cc-pVDZ geometry |
|
SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
|
Test of SFX2C-1e on Water uncontracted cc-pVDZ The reference numbers are from Lan Cheng’s implementation in Cfour |
|
integral conventional OO-REMP/cc-pVDZ engrad single points for the H2O molecule. |
|
6-31G** H2O CCSD optimization by energies, with Z-Matrix input |
|
DF-CCSD(T) cc-pVDZ gradients for the H2O molecule. |
|
check all variety of options parsing |
|
UHF->UHF stability analysis test for BH with cc-pVDZ Test direct SCF with and without symmetry, test PK without symmetry |
|
CASSCF/6-31G** energy point |
|
DF-CCSD(T) cc-pVDZ energy for the H2O molecule. |
|
SCF/sto-3g optimization with a hessian every step |
|
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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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. |
|
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) |
|
TCSCF cc-pVDZ energy of asymmetrically displaced ozone, with Z-matrix input. |
|
comparison of MP2-F12 with MPQC4 Note: MPQC4 does not use robust DF for DF-MP2-F12 MP2 convergence requires that e_conv and d_conv are 1e-10 |
|
Cholesky decomposed REMP/cc-pVDZ energies for the CH3 radical |
|
RHF aug-cc-pVQZ energy for the BH molecule, with Cartesian input. Various gradients for a strained helium dimer and water molecule |
|
UHF-CCSD(T) cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Z-matrix input. |
|
CCSD/cc-pVDZ dipole polarizability at two frequencies |
|
This test case shows an example of running the I-SAPT0/jun-cc-pVDZ computation for 2,4-pentanediol (targeting the intramolecular hydrogen bond between the two hydroxyl groups) The SIAO1 link partitioning algorithm is used. |
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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. |
|
DF-BP86-D2 cc-pVDZ frozen core gradient of S22 HCN update ref gradient due to new BraggSlater radii |
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6-31G** H2O Test RASSCF Energy Point will default to only singles and doubles in the active space |
|
MBIS calculation on OH radical |
|
DF-OMP3 cc-pVDZ gradients for the H2O+ cation. |
|
6-31G** H2O+ Test CISD Energy Point |
|
A range-seperated gradient for SO2 to test disk algorithms by explicitly setting low memory |
|
Tests DF-MP2 gradient in the presence of a dipole field |
|
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. |
|
DF-OMP3 cc-pVDZ energy for the H2O+ cation |
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DF-CCSD cc-pVDZ gradients for the H2O molecule. |
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DF-MP2 cc-pVDZ gradient for the NO molecule. |
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td-wb97x excitation energies of singlet states of h2o, wfn passing |
|
H2 with tiny basis set, to test basis set parser’s handling of integers |
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RKS Linear Exchange Algorithm test for benzene |
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EOM-CC3(UHF) on CH radical with user-specified basis and properties for particular root |
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External potential calculation involving a TIP3P water and a QM water. Energies and gradients computed using analytic charge embedding through the external_potentials keyword are compared against those evaluated numerically through the EMBPOT functionality. |
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MP3 cc-pVDZ gradient for the H2O molecule. |
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check mixing ECP and non-ECP orbital/fitting basis sets in a session |
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SCF DZ finite difference frequencies by gradients for C4NH4 |
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SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
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Water-Argon complex with ECP present; check of UHF Hessian |
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Test G2 method for H2O |
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Test SCF dipole derivatives against old Psi3 reference values |
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DF-OMP3 cc-pVDZ gradients for the H2O molecule. |
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Mk-MRCCSD(T) single point. \(^1A_1\) O$_3` state described using the Ms = 0 component of the singlet. Uses TCSCF orbitals. |
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Computation of VMFC-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
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CCSD/cc-pVDZ optical rotation calculation (both gauges) on Cartesian H2O2 |
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MBIS calculation on NaCl |
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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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Kr–Kr nocp energies with all-electron basis set to check frozen core |
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CCSD dipole with user-specified basis set |
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td-uhf test on triplet states of methylene (tda), wfn passing |
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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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RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = length, omega = (589 355 nm) |
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OMP2 cc-pVDZ gradient for the NO radical |
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Various constrained energy minimizations of HOOH with cc-pvdz RHF. Cartesian-coordinate constrained optimizations of HOOH in Cartesians. |
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UHF-CCSD(T)/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients |
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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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SCF level shift on an ROHF computation |
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EOM-CCSD/6-31g excited state transition data for water with two excited states per irrep |
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Extrapolated water energies |
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6-31G** H2O Test CISD Energy Point with subspace collapse |
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Check that basis sets can be input with explicit angular momentum format |
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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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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) |
|
EOM-CC3(ROHF) on CH radical with user-specified basis and properties for particular root |
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Optimization followed by frequencies H2O HF/cc-pVDZ |
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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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EOM-CCSD/cc-pVDZ on H2O2 with two excited states in each irrep |
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SCF STO-3G finite-difference frequencies from energies for H2O |
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Extrapolated energies with delta correction |
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density fitted OO-REMP/cc-pVDZ engrad single points for the H2O molecule. |
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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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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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DF-MP2 frequency by difference of energies for H2O |
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DF-CCSD(AT) 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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OMP3 cc-pVDZ gradient for the NO radical |
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SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
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td-camb3lyp with DiskDF and method/basis specification |
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Various extrapolated optimization methods for the H2 molecule |
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RHF-CCSD/cc-pVDZ energy of H2O partitioned into pair energy contributions. |
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MP2 cc-pVDZ gradient for the NO radical |
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DF-CCSD(T) cc-pVDZ gradient for the NH molecule. |
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Compute the dipole polarizability for water with custom basis set. |
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6-31G H2O Test for coverage |
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H2O CISD/6-31G** Optimize Geometry by Energies |
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density fitted OO-REMP/cc-pVDZ engrad single points for the H2O+ molecule. |
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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-CCSD 6-31G** all-electron optimization of the H2O molecule |
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DF-CCSD cc-pVDZ gradient for the NH molecule. |
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EOM-CC3/cc-pVTZ on H2O |
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OMP2 cc-pVDZ energy for the NO molecule. |
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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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sapt0 of charged system in ECP basis set |
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External potential sanity check with 0 charge far away Checks if all units behave the same and energy is same as no potential |
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SCF STO-3G geometry optimzation, with Z-matrix input, by finite-differences |
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OLCCD cc-pVDZ gradient for the H2O molecule. |
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comparison of DF-MP2 and DLPNO-MP2 |
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Fractional occupation with symmetry |
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ROHF-CCSD cc-pVDZ energy for the \(^2\Sigma^+\) state of the CN radical |
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MBIS calculation on H2O |
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DSD-PBEP86 S22 Ammonia test |
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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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reproduces dipole moments in J.F. Stanton’s “biorthogonal” JCP paper |
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OLCCD cc-pVDZ energy with B3LYP initial guess for the NO radical |
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DFT Functional Smoke Test |
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RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = both, omega = (589 355 nm) |
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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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comparison of DF-MP2 and DLPNO-MP2 with a CBS extrapolation |
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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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Test SAD SCF guesses on noble gas atom |
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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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td-wb97x singlet excitation energies of methylene (tda) |
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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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CCSD/cc-pVDZ optical rotation calculation (length gauge only) on Z-mat H2O2 |
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Lithium test for coverage |
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DF-OMP3 cc-pVDZ energy for the H2O molecule. |
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OMP2 cc-pVDZ energy for the NO molecule. |
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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 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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DF-MP2 frequency by difference of energies for H2O |
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This checks that all energy methods can run with a minimal input and set symmetry. |
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Scan fractional occupation of electrons updated values due to new BraggSlater radii |
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OMP2 cc-pVDZ energy for the H2O molecule. |
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Optimize H2O HF/cc-pVDZ |
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Test if the the guess read in the same basis converges. |
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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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RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = length, omega= (589 355 nm) |
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SCF STO-3G finite-differences frequencies from gradients for H2O |
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OMP2 cc-pVDZ gradient for the H2O molecule. |
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Sample HF/cc-pVDZ H2O computation all derivatives |
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RHF Density Matrix based-Integral Screening Test for water |
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Test that Python Molecule class processes geometry like psi4 Molecule class. |
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A general test of the MintsHelper function |
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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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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 initial SCF guesses on FH and FH+ in cc-pVTZ basis |
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CASSCF/6-31G** energy point |
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OMP2 cc-pVDZ energy for the H2O molecule. |
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Cholesky decomposed REMP/cc-pVDZ energies for the CO2 molecule. |
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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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MP2.5 cc-pVDZ gradient for the H2O molecule. |
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comparison of DF-MP2 and DLPNO-MP2 with a cartesian basis set |
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UHF and ROHF Linear Exchange Algorithm test for benzyl cation |
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DFT Functional Test |
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Tests RHF CCSD(T)gradients |
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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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External potential calculation involving a TIP3P water and a QM water. Gradient on the external charges is compared to gradient on the QM atoms to validate the gradient on the charges. |
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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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OMP3 cc-pVDZ energy for the H2O molecule |
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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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Superficial test of PubChem interface |
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mtd/basis syntax examples |
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Analytic UKS SVWN frequencies, compared to finite difference values |
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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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ZAPT(n)/6-31G NH2 Energy Point, with n=2-25 |
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6-31G H2O Test FCI Energy Point |
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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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RHF cc-pVQZ energy for the BH molecule, with Cartesian input. |
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EOM-CC2/cc-pVDZ on H2O2 with two excited states in each irrep |
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Ne-Xe dimer MP2 energies with ECP, with electrons correlated then frozen. |
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DF-A-CCSD(T) cc-pVDZ energy for the NH molecule. |
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Triple and Singlet Oxygen energy SOSCF, also tests non-symmetric density matrices |
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RHF-CC2-LR/cc-pVDZ dynamic polarizabilities of HOF molecule. |
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SCF level shift on a UHF computation |
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Single point energies of multiple excited states with EOM-CCSD |
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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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This test case shows an example of running the I-SAPT0/jun-cc-pVDZ computation for 2,4-pentanediol (targeting the intramolecular hydrogen bond between the two hydroxyl groups) The SIAO1 link partitioning algorithm is used. An F-SAPT partitioning follows I-SAPT. |
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OMP2 cc-pVDZ energy for the NO radical |
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6-31G** H2O+ Test CISD Energy Point |
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Multilevel computation of water trimer energy (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
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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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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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ADIIS test case, from 10.1063/1.3304922 |
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Electrostatic potential and electric field evaluated on a grid around water. |
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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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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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SAPT0 aug-cc-pVDZ computation of the water-water interaction energy, using the three SAPT codes. |
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Cholesky filter a complete basis |
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ROHF frontier orbitals of CH2(s) and CH2(t). |
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DF-CCDL cc-pVDZ energy for the H2O molecule. |
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Second-order SCF convergnece: Benzene |
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SCF level shift on an RKS computation |
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Triple and Singlet Oxygen energy SOSCF, also tests non-symmetric density matrices |
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RHF-CCSD-LR/cc-pVDZ static polarizability of HOF |
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Test method/basis with disk_df |
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CC3(UHF)/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996) |
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Compute three IP and 2 EA’s for the PH3 molecule |
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DF-MP2 cc-pVDZ gradient for the NO molecule. |
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run some BLAS benchmarks |
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F-SAPT0/jun-cc-pvdz procedure for methane dimer |
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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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SOS-OMP3 cc-pVDZ geometry optimization for the H2O molecule. |
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External potential calculation involving a TIP3P water and a QM water. Energies and gradients computed using analytic charge embedding through the external_potentials keyword are compared against those using a pre-computed one-electron potential matrix through the external_potentials keyword. |
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Analytic vs. finite difference DF-SCF frequency test for water. |
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Decane chain at different pno convergences (databases/bench12.py) |
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UFH and B3LYP cc-pVQZ properties for the CH2 molecule. |
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DF-OMP2 cc-pVDZ gradients for the H2O molecule. |
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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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DF-SCF cc-pVDZ multipole moments of benzene, up to 7th order and electrostatic potentials evaluated at the nuclear coordinates |
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Tests the Psi4 SF-SAPT code |
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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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Example of state-averaged CASSCF for the C2 molecule |
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Quick test of external potential in F-SAPT (see fsapt1 for a real example) |
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FSAPT with external charge on dimer |
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Compute the dipole, quadrupole, and traceless quadrupoles for water. |
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Water-Argon complex with ECP present; check of energies and forces. |
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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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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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Computation of VMFC-corrected HF dimer Hessian |
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wB97X-D test for a large UKS molecule update ref gradient due to new BraggSlater radii |
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LCCD cc-pVDZ gradient for the NO radical |
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SAPT(DFT) aug-cc-pVDZ computation for the water dimer interaction energy. |
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All-electron MP2 6-31G** geometry optimization of water |
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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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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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MP3 cc-pVDZ gradient for the NO radical |
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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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cc-pvdz H2O Test coupled-pair CISD against DETCI CISD |
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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 cc-pVDZ geometry optimzation of ketene, starting from bent structure |
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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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Test fnocc with linear dependencies |
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OMP2 cc-pVDZ energy for the NO 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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MBIS calculation on H2O |
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test FCIDUMP functionality for rhf/uhf |
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Tests all grid pruning options available and screening of small weights. Check against grid size. |
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Single point gradient of 1-2B1 state of H2O+ with EOM-CCSD |
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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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DFT Functional Test |
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RHF STO-3G dipole moment computation, performed by applying a finite electric field and numerical differentiation. |
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Tests analytic CC2 gradients |
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6-31G H2O Test FCI Energy Point |
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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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6-31G** H2O Test CISD Energy Point |
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Tests OMP2 gradient in the presence of a dipole field |
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comparison of DF-CCSD(T) and DLPNO-CCSD(T) without frozen core Also a test of very_tight parameters Methane geometry from HTBH.py in databases The reference DF-CCSD(T) values are stored and not rerun This also tests the low memory overlap/disk algorithms available |
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MOM excitation from LUMO HOMO+3 |
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comparison of DF-CCSD(T) and DLPNO-CCSD(T) CBS Extrapolation on Ar dimer The reference DF-CCSD(T) values are stored and not rerun |
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CASSCF/6-31G** energy point |
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apply linear fragmentation algorithm to a water cluster |
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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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Omega optimization for LRC functional wB97 on water |
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DFT custom functional test |
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F-SAPT0/jun-cc-pvdz procedure for methane dimer |
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usapt example with empty beta due to frozen core |
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SAPT0 with S^inf exch-disp20 |
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SCF/cc-pVDZ optimization example with frozen cartesian |
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Test LDA stability analysis against QChem. |
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External potential calculation involving a TIP3P water and a QM water. Energies and gradients computed using analytic charge embedding through the external_potentials keyword are compared against those evaluated numerically through the EMBPOT functionality. |
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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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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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ROHF-EOM-CCSD/DZ analytic gradient lowest \(^{2}B_1\) state of H2O+ (A1 excitation) |
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MBIS calculation on OH- (Expanded Arrays) |
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CASSCF/6-31G** energy point |
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SCF DZ allene geometry optimzation, with Cartesian input |
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MP2 cc-pvDZ properties for Nitrogen oxide |
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Various gradients for a strained helium dimer and water molecule |
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Single point gradient of 1-2B2 state of H2O+ with EOM-CCSD |
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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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RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = both, omega = (589 355 nm) |
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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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DF SCF 6-31G UHFl vs RHF test Tests DF UHF hessian code for Ca = Cb |
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UHF-CCSD/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients |
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Restricted DF-DCT ODC-12 energies with linearly dependent basis functions |
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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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Test computing values of basis functions (puream and non-puream) at points |
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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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Tests RHF CCSD(T)gradients |
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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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CC2(UHF)/cc-pVDZ energy of H2O+. |
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DF-CCD cc-pVDZ energy for the H2O molecule. |
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Single point gradient of 1-1B2 state of H2O with EOM-CCSD |
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Cholesky decomposed OO-REMP/cc-pVDZ energy for the H2O molecule. |
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td-uhf test on triplet states of methylene (rpa) |
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UHF Dipole Polarizability Test |
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RHF Linear Exchange Algorithm test for water |
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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. |
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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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cc-pvdz H2O Test ACPF Energy/Properties |
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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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RHF orbitals and density for water. |
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conventional and density-fitting mp2 test of mp2 itself and setting scs-mp2 |
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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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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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DFT Functional Test for Range-Seperated Hybrids and Ghost atoms |
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Sample UHF/6-31G** CH2 computation |
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check that methods can act on single atom |
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DFT (hybrids) test of implementations in: hybrid_superfuncs.py |
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Test individual integral objects for correctness. |
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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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Tests CCENERGY’s CCSD gradient in the presence of a dipole field |
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OMP2 cc-pVDZ energy 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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MP2 with a PBE0 reference computation |
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UHF gradient for a one-electron system (no beta electrons). |
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CC3(ROHF)/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996) |
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Check that C++ Molecule class and qcdb molecule class are reading molecule input strings identically |
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CASSCF/6-31G** energy point |
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Various basis set extrapolation tests |
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SCS-OMP3 cc-pVDZ geometry optimization for the H2O molecule. |
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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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Extrapolated water energies - conventional integrals version |
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Compute the IRC for HCN <-> NCH interconversion at the RHF/DZP level of theory. |
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check distributed driver is correctly passing function kwargs |
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Carbon/UHF Fractionally-Occupied SCF Test Case |
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Test QCISD(T) for H2O/cc-pvdz Energy |
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RHF CCSD(T) cc-pVDZ frozen-core energy of C4NH4 Anion |
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Benzene Dimer DF-HF/cc-pVDZ |
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cc-pvdz H2O Test CEPA(1) Energy |
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MOM excitation from LUMO HOMO+4 |
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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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Test of ZORA Reference values computed with equivalent ZORA code in pyscf. Grid options were matched as close as possible. |
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OMP2.5 cc-pVDZ energy for the H2O molecule. |
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LCCD cc-pVDZ gradient for the H2O molecule. |
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integral conventional REMP/cc-pVDZ energies for the H2O molecule. results were independently verified against the initial wavels implementation |
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BH single points, checking that program can run multiple instances of DETCI in a single input, without an intervening clean() call |
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Test parsed and exotic calls to energy() like zapt4, mp2.5, and cisd are working |
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SCF cc-pVDZ geometry optimzation, with Z-matrix input |
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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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Test SFX2C-1e with a static electric field on He aug-cc-pVTZ |
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DF-CCSDL cc-pVDZ energy for the H2O molecule. |
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Test Gibbs free energies at 298 K of N2, H2O, and CH4. |
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Compute three IP and 2 EA’s for the PH3 molecule |
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Accesses basis sets, databases, plugins, and executables in non-install locations |
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BH-H2+ FCI/cc-pVDZ Transition Dipole Moment |
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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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Test of SAD/Cast-up (mainly not dying due to file weirdness) |
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Frozen-core CCSD(ROHF)/cc-pVDZ on CN radical with disk-based AO algorithm |
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test scf castup with custom basis sets |
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Test if the the guess read in the same basis converges. |
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CCSD/sto-3g optical rotation calculation (both gauges) at two frequencies on methyloxirane |
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OLCCD cc-pVDZ energy for the H2O molecule. |
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Various DCT analytic gradients for the O2 molecule with 6-31G 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 |
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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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DFT Functional Test all values update for new BraggSlater radii |
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CCSD Response for H2O2 |
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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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density fitted REMP/cc-pVDZ energies for the CO2 molecule. |
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Gradient regularized asymptotic correction (GRAC) test. |
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FSAPT with external charge on trimer |
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DF-MP2 cc-pVDZ gradients for the H2O molecule. |
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force occupations in scf |
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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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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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Computation of CP-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
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File retention, docc, socc, and bond distances specified explicitly. |
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Example potential energy surface scan and CP-correction for Ne2 |
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Water-Argon complex with ECP present; check of RHF Hessian |
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Tests CAM gradients with and without XC pieces to narrow grid error |
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routing check on lccd, lccsd, cepa(0). |
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MP2.5 cc-pVDZ gradient for the NO radical |
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EOM-CCSD/6-31g excited state transition data for water cation |
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Benzene Dimer Out-of-Core HF/cc-pVDZ |
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RHF-CCSD(T) cc-pVQZ frozen-core energy of the BH molecule, with Cartesian input. This version tests the FROZEN_DOCC option explicitly |
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RHF-CC2-LR/cc-pVDZ static polarizabilities of HOF molecule. |
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SCF cc-pVTZ geometry optimzation, with Z-matrix input |
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Tests SAPT0-D corrections, with a variety of damping functions/parameters |
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CASSCF/6-31G** energy point. Check energy with frozen core/virtual orbs. after semicanonicalization. |
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Various gradients for a strained helium dimer and water molecule |
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comparison of MP2-F12 with MPQC4 Note: MPQC4 does not use robust DF for DF-MP2-F12 MP2 convergence requires that e_conv and d_conv are 1e-10 |
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apply linear fragmentation algorithm to a water cluster |
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CI/MCSCF cc-pvDZ properties for Potassium nitrate (rocket fuel!) |
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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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SCF level shift on a CUHF computation |
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OMP2.5 cc-pVDZ gradient for the H2O molecule. |
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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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OLCCD cc-pVDZ freqs for C2H2 |
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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. |
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check that CC is returning the same values btwn CC*, FNOCC, and DFOCC modules |
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RKS Density Matrix based-Integral Screening Test for benzene |
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DF-OMP2.5 cc-pVDZ energy for the H2O molecule. |
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CONV SCF 6-31G analytical vs finite-difference tests Tests UHF hessian code for Ca != Cb |
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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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This checks that all energy methods can run with a minimal input and set symmetry. |
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Test FNO-DF-CCSD(T) energy |
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CCSD/sto-3g optical rotation calculation (length gauge only) at two frequencies on methyloxirane |
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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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He2+ FCI/cc-pVDZ Transition Dipole Moment |
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6-31G** H2O+ Test CISD Energy Point |
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Similar to mints2, but using the BSE to specify the basis sets |
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Transition-state optimizations of HOOH to both torsional transition states. |
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MP2/aug-cc-pv[DT]Z many body energies of an arbitrary Helium complex Size vs cost tradeoff is rough here |
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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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RHF orbitals and density for water. |
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DF-CCSD cc-pVDZ energy for the H2O molecule. |
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Generation of NBO file |
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SCF STO-3G finite-difference tests |
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Test FNO-DF-CCSD(T) energy |
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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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The multiple guesses for DCT amplitudes for ODC-12. |
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incremental Cholesky filtered SCF |
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Numpy interface testing |
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DFT (LDA/GGA) test of custom implementations in: gga_superfuncs.py |
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comparison of DF-CCSD(T) and DLPNO-CCSD(T) In the limit of zero PNO cutoffs, DF and DLPNO should exactly match There should not be enough sparsity in water to affect the other parameters The reference DF-CCSD(T) values are stored and not rerun This is also a test of the completely in core DLPNO algorithm (hence memory is NOT toggled) |
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density fitted REMP/cc-pVDZ energies for the CH3 radical |
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Compute the IRC for HOOH torsional rotation at the RHF/DZP level of theory. |
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usapt example with empty beta |
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SCF 6-31G(d) optimization of TS for HCN to HNC Performs finite difference hessian calculation. Then optimizes using previous orbitals for scf guess, in subsequent calculations. The last two displacements of the hessian break the plane of symemtry, This test confirms that only the reference geometry, with the correct symmetry, writes orbitals to disk. SCF will fail (ValidationError) otherwise. |
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OLCCD cc-pVDZ gradient for the NO radical |
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Analytic SVWN frequencies, compared to finite difference values |
|
Tests SAPT0-D corrections, with a variety of damping functions/parameters |
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SOS-OMP2 cc-pVDZ geometry optimization for the H2O 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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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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A very quick correctness test of F-SAPT (see fsapt1 for a real example) |
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This test case shows an example of running the I-SAPT0/aug-cc-pVDZ computation for a positively charged system, illustrating the cation-pi interaction. The SIAO1 link partitioning algorithm is used. The system is taken from http://dx.doi.org/10.1016/j.comptc.2014.02.008 |
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OMP2 cc-pVDZ energy for the H2O molecule. |
