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 |
|---|---|
DF SCF 6-31G UHFl vs RHF test Tests DF UHF hessian code for Ca = Cb |
|
RHF interaction energies using nbody and cbs parts of the driver Ne dimer with mp2/v[dt]z + d:ccsd(t)/vdz |
|
check nonphysical masses possible |
|
MP2 cc-pVDZ gradient for the H2O molecule. |
|
check that methods can act on single atom |
|
6-31G** H2O Test CISD Energy Point with subspace collapse |
|
RKS Linear Exchange Algorithm test for benzene |
|
check SP basis Fortran exponent parsing |
|
Single point gradient of 1-1B2 state of H2O with EOM-CCSD |
|
ZAPT(n)/6-31G NH2 Energy Point, with n=2-25 |
|
optimization with method defined via cbs |
|
RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = both, omega = (589 355 nm) |
|
6-31G(d) optimization of SF4 starting from linear bond angle that is not linear in the optimized structure but is in a symmetry plane of the molecule. |
|
DF-MP2 cc-pVDZ gradients for the H2O molecule. |
|
Tests RHF CCSD(T)gradients |
|
Restricted DF-DCT ODC-12 gradient for ethylene with cc-pVDZ/cc-pVDZ-RI standard/auxiliary basis set |
|
CCSD/sto-3g optical rotation calculation (both gauges) at two frequencies on methyloxirane |
|
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. |
|
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. |
|
Example of state-averaged CASSCF for the C2 molecule |
|
He Dimer VV10 functional test. notes: DFT_VV10_B/C overwrites the NL_DISPERSION_PARAMETERS tuple updated ‘bench’ reference values for new BraggSlater radii. |
|
Various constrained energy minimizations of HOOH with cc-pvdz RHF. Cartesian-coordinate constrained optimizations of HOOH in Cartesians. |
|
6-31G** H2O Test RASSCF Energy Point will default to only singles and doubles in the active space |
|
OMP2.5 cc-pVDZ gradient for the NO radical |
|
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. |
|
OMP2 cc-pVDZ energy for the H2O molecule. |
|
Gradient regularized asymptotic correction (GRAC) test. |
|
test roundtrip-ness of dict repr for psi4.core.Molecule and qcdb.Molecule |
|
Computation of VMFC-corrected water trimer Hessian (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
|
BH single points, checking that program can run multiple instances of DETCI in a single input, without an intervening clean() call |
|
SCF STO-3G finite-difference tests |
|
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. |
|
RHF/cc-pvdz-decontract HCl single-point energy Testing the in line -decontract option for basis sets |
|
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. |
|
RHF Density Matrix based-Integral Screening Test for water |
|
CASSCF/6-31G** energy point |
|
Optimize H2O HF/cc-pVDZ |
|
RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = length, omega= (589 355 nm) |
|
An example of using BLAS and LAPACK calls directly from the Psi input file, demonstrating |
|
DF-CCSD cc-pVDZ energy for the H2O molecule. |
|
Cholesky decomposed OO-REMP/cc-pVDZ energy for the H2O molecule. |
|
Tests RHF CCSD(T)gradients |
|
Lithium test for coverage |
|
density fitted 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 |
|
td-camb3lyp with DiskDF and method/basis specification |
|
SAPT2+3 with S^inf exch-ind30 Geometries taken from the S66x10 database, the shortest-range point (R = 0.7 R_e) |
|
RHF-CC2-LR/cc-pVDZ dynamic polarizabilities of HOF molecule. |
|
Tests DF-MP2 gradient in the presence of a dipole field |
|
ROHF-EOM-CCSD/DZ analytic gradient lowest \(^{2}B_1\) state of H2O+ (A1 excitation) |
|
SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
|
comparison of DF-MP2 and DLPNO-MP2 with a cartesian basis set |
|
CI/MCSCF cc-pvDZ properties for Potassium nitrate (rocket fuel!) |
|
Various gradients for a strained helium dimer and water molecule |
|
RHF orbitals and density for water. |
|
Test that Python Molecule class processes geometry like psi4 Molecule class. |
|
UFH and B3LYP cc-pVQZ properties for the CH2 molecule. |
|
OMP2 cc-pVDZ energy for the H2O molecule. |
|
DF SCF 6-31G analytical vs finite-difference tests Tests DF UHF hessian code for Ca != Cb |
|
RHF Linear Exchange Algorithm test for water |
|
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 |
|
SCF DZ finite difference frequencies by energies for C4NH4 |
|
ROHF and UHF-B-CCD(T)/cc-pVDZ \(^{3}B_1\) CH2 single-point energy (fzc, MO-basis \(\langle ab|cd \rangle\) ) |
|
DF-CCSD(T) cc-pVDZ gradient for the NH molecule. |
|
DF-OMP2.5 cc-pVDZ energy for the H2O+ cation |
|
All-electron MP2 6-31G** geometry optimization of water |
|
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. |
|
Water-Argon complex with ECP present; check of UHF Hessian |
|
SCF level shift on a UHF computation |
|
Test SFX2C-1e with a static electric field on He aug-cc-pVTZ |
|
comparison of DF-MP2 and DLPNO-MP2 |
|
Test computing values of basis functions (puream and non-puream) at points |
|
CCSD Response for H2O2 |
|
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. |
|
run some BLAS benchmarks |
|
Various constrained energy minimizations of HOOH with cc-pvdz RHF. Cartesian-coordinate constrained optimizations of HOOH in internals. |
|
OMP2 cc-pVDZ gradient for the NO radical |
|
6-31G** H2O+ Test CISD Energy Point |
|
ADIIS test case, from 10.1063/1.3304922 |
|
DF-CCSD(T) cc-pVDZ gradients for the H2O molecule. |
|
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. |
|
Computation of VMFC-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
|
Compute three IP and 2 EA’s for the PH3 molecule |
|
6-31G H2O Test FCI Energy Point |
|
density fitted OO-REMP/cc-pVDZ engrad single points for the H2O+ molecule. |
|
Double-hybrid density functional B2PYLP. Reproduces portion of Table I in S. Grimme’s J. Chem. Phys 124 034108 (2006) paper defining the functional. |
|
ROHF-CCSD cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Cartesian input. |
|
DF-OMP2.5 cc-pVDZ energy for the H2O molecule. |
|
OMP2.5 cc-pVDZ energy for the H2O molecule. |
|
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. |
|
Test of SAD/Cast-up (mainly not dying due to file weirdness) |
|
DFT Functional Test |
|
SOS-OMP3 cc-pVDZ geometry optimization for the H2O molecule. |
|
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. |
|
Tests analytic CC2 gradients |
|
ROHF frontier orbitals of CH2(s) and CH2(t). |
|
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. |
|
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. |
|
EOM-CC3/cc-pVTZ on H2O |
|
Test fnocc with linear dependencies |
|
External potential calculation involving a TIP3P water and a QM water. Finite different test of the gradient is performed to validate forces. |
|
usapt example with empty beta |
|
MBIS calculation on H2O |
|
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. |
|
SAPT0 cc-pVDZ computation of the ethene-ethyne interaction energy, using the cc-pVDZ-JKFIT RI basis for SCF and cc-pVDZ-RI for SAPT. Monomer geometries are specified using Cartesian coordinates. |
|
Various constrained energy minimizations of HOOH with cc-pvdz RHF. For “fixed” coordinates, the final value is provided by the user. |
|
SCF cc-pVDZ geometry optimzation of ketene, starting from bent structure |
|
Tests OMP2 gradient in the presence of a dipole field |
|
wB97X-D test for a large UKS molecule update ref gradient due to new BraggSlater radii |
|
CC3(ROHF)/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996) |
|
MP3 cc-pVDZ gradient for the H2O molecule. |
|
OLCCD cc-pVDZ energy for the H2O molecule. |
|
Maximum Overlap Method (MOM) Test. MOM is designed to stabilize SCF convergence and to target excited Slater determinants directly. |
|
HF/cc-pVDZ many body energies of an arbitrary noble gas trimer complex Size vs cost tradeoff is rough here |
|
CASSCF/6-31G** energy point |
|
H2O CISD/6-31G** Optimize Geometry by Energies |
|
CCSD/cc-pVDZ dipole polarizability at two frequencies |
|
This checks that all energy methods can run with a minimal input and set symmetry. |
|
UHF and ROHF Linear Exchange Algorithm test for benzyl cation |
|
Tests CCENERGY’s CCSD gradient in the presence of a dipole field |
|
DCT calculation for the triplet O2 using ODC-06 and ODC-12 functionals. Only simultaneous algorithm is tested. |
|
External potential calculation involving a TIP3P water and a QM water for DFMP2. Finite different test of the gradient is performed to validate forces. |
|
Test if the the guess read in the same basis converges. |
|
Mk-MRCCSD single point. \(^3 \Sigma ^-\) O2 state described using the Ms = 0 component of the triplet. Uses ROHF triplet orbitals. |
|
Analytic vs. finite difference DF-SCF frequency test for water. |
|
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. |
|
Test omega is setable updated wb97x_20,wb97x_03 to account for new BraggSlater radii |
|
OLCCD cc-pVDZ gradient for the NO radical |
|
6-31G** UHF CH2 3B1 optimization. Uses a Z-Matrix with dummy atoms, just for demo and testing purposes. |
|
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-B-CCD(T)/6-31G** H2O single-point energy (fzc, MO-basis \(\langle ab|cd \rangle\)) |
|
apply linear fragmentation algorithm to a water cluster |
|
DF-BP86-D2 cc-pVDZ frozen core gradient of S22 HCN updated ref gradient due to new BraggSlater radii |
|
Sample UHF/6-31G** CH2 computation |
|
RHF-CCSD/cc-pVDZ energy of H2O partitioned into pair energy contributions. |
|
DF-MP2 cc-pVDZ gradient for the NO molecule. |
|
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. |
|
OLCCD cc-pVDZ freqs for C2H2 |
|
CCSD dipole with user-specified basis set |
|
Check flavors of B3LYP (b3lyp3/b3lyp5) against other programs |
|
DFT Functional Test |
|
RHF 6-31G** energy of water, using the MCSCF module and Z-matrix input. |
|
Example of state-averaged CASSCF for the C2 molecule see C. D. Sherrill and P. Piecuch, J. Chem. Phys. 122, 124104 (2005) |
|
Scan fractional occupation of electrons updated values due to new BraggSlater radii |
|
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. |
|
Water-Argon complex with ECP present; check of RHF Hessian |
|
Electrostatic potential and electric field evaluated on a grid around water. |
|
Mk-MRCCSD frequencies. \(^1A_1\) O$_3` state described using the Ms = 0 component of the singlet. Uses TCSCF orbitals. |
|
UHF gradient for a one-electron system (no beta electrons). |
|
Vibrational and thermo analysis of several water isotopologs. Demonstrates Hessian reuse for different temperatures, pressures, and isotopologs |
|
SCF STO-3G finite-difference frequencies from energies for H2O |
|
B3LYP cc-pVDZ geometry optimzation of phenylacetylene, starting from not quite linear structure updated reference due to new BraggSlater radii |
|
DF-MP2 frequency by difference of energies for H2O |
|
Frozen-core CCSD(ROHF)/cc-pVDZ on CN radical with disk-based AO algorithm |
|
apply linear fragmentation algorithm to a water cluster |
|
OMP3 cc-pCVDZ energy with ROHF initial guess for the NO radical |
|
RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = both, omega = (589 355 nm) |
|
Mk-MRCCSD(T) single point. \(^1A_1\) CH2 state described using the Ms = 0 component of the singlet. Uses RHF singlet orbitals. |
|
Example SAPT computation for ethene*ethine (i.e., ethylene*acetylene), test case 16 from the S22 database |
|
UHF STO-3G (Cartesian) and cc-pVDZ (spherical) water Hessian test, against Psi3 reference values. This test should match RHF values exactly |
|
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 distributed driver is correctly passing function kwargs |
|
MP2.5 cc-pVDZ gradient for the NO radical |
|
Cholesky filter a complete basis |
|
OMP2 cc-pVDZ energy for the NO radical |
|
DF-OMP2 cc-pVDZ gradients for the H2O molecule. |
|
6-31G H2O Test FCI Energy Point |
|
DF-OMP3 cc-pVDZ gradients for the H2O+ cation. |
|
Extrapolated water energies |
|
Numpy interface testing |
|
Computation of CP-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
|
Sample HF/cc-pVDZ H2O computation |
|
Frozen-core CCSD(T)/cc-pVDZ on C4H4N anion with disk ao algorithm |
|
Test individual integral objects for correctness. |
|
DSD-PBEP86 S22 Ammonia test |
|
CASSCF/6-31G** energy point |
|
many-body different levels of theory on each body of helium tetramer |
|
SCF STO-3G finite-differences frequencies from gradients for H2O |
|
DF-OMP3 cc-pVDZ gradients for the H2O molecule. |
|
A test of the basis specification. A benzene atom is defined using a ZMatrix containing dummy atoms and various basis sets are assigned to different atoms. The symmetry of the molecule is automatically lowered to account for the different basis sets. |
|
usapt example with empty beta due to frozen core |
|
DF-SCF cc-pVDZ of benzene-hydronium ion, scanning the dissociation coordinate with Python’s built-in loop mechanism. The geometry is specified by a Z-matrix with dummy atoms, fixed parameters, updated parameters, and separate charge/multiplicity specifiers for each monomer. One-electron properties computed for dimer and one monomer. |
|
DFT Functional Smoke Test |
|
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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DF-CCSD(T) cc-pVDZ energy for the H2O molecule. |
|
DCT calculation for the triplet O2 using DC-06 and DC-12. Only two-step algorithm is tested. |
|
DF-MP2 frequency by difference of energies for H2O |
|
DF-CCSD cc-pVDZ gradient for the NH molecule. |
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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-CCD cc-pVDZ energy for the H2O molecule. |
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Benzene Dimer Out-of-Core HF/cc-pVDZ |
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routing check on lccd, lccsd, cepa(0). |
|
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. |
|
Compute the dipole, quadrupole, and traceless quadrupoles for water. |
|
ROHF-CCSD cc-pVDZ energy for the \(^2\Sigma^+\) state of the CN radical |
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FSAPT with external charge on trimer |
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File retention, docc, socc, and bond distances specified explicitly. |
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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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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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OMP3 cc-pVDZ gradient for the H2O molecule. |
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Single point energies of multiple excited states with EOM-CCSD |
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Test method/basis with disk_df |
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td-wb97x excitation energies of singlet states of h2o, wfn passing |
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Database calculation, so no molecule section in input file. Portions of the full databases, restricted by subset keyword, are computed by sapt0 and dfmp2 methods. |
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Single point gradient of 1-2B1 state of H2O+ with EOM-CCSD |
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MBIS calculation on ZnO |
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Optimization followed by frequencies H2O HF/cc-pVDZ |
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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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Carbon/UHF Fractionally-Occupied SCF Test Case |
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This checks that all energy methods can run with a minimal input and set symmetry. |
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6-31G** H2O CCSD optimization by energies, with Z-Matrix input |
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CASSCF/6-31G** energy point |
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Test QCISD(T) for H2O/cc-pvdz Energy |
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OMP2 cc-pVDZ energy with ROHF initial guess orbitals for the NO radical |
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EOM-CC2/cc-pVDZ on H2O2 with two excited states in each irrep |
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Tests SAPT0-D corrections, with a variety of damping functions/parameters |
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Extrapolated water energies |
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SCF level shift on an ROHF computation |
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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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MOM excitation from LUMO HOMO+4 |
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Tests RHF/ROHF/UHF SCF gradients |
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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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RASCI/6-31G** H2O Energy Point |
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conventional and density-fitting mp2 test of mp2 itself and setting scs-mp2 |
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F-SAPT0/jun-cc-pvdz procedure for methane dimer |
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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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OMP2 cc-pVDZ energy for the NO molecule. |
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DF-OMP2.5 cc-pVDZ gradients for the H2O+ cation. |
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CC2(RHF)/cc-pVDZ energy of H2O. |
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ROHF-CCSD/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients |
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External potential calculation with one Ghost atom and one point charge at the same position. |
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MOM excitation from LUMO HOMO+3 |
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DFT (hybrids) test of implementations in: hybrid_superfuncs.py |
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OMP3 cc-pVDZ gradient for the NO radical |
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MP2 with a PBE0 reference computation |
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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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DF-OMP2.5 cc-pVDZ gradients for the H2O molecule. |
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Compute the IRC for HCN <-> NCH interconversion at the RHF/DZP level of theory. |
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SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
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density fitted OO-REMP/cc-pVDZ engrad single points for the H2O+ molecule. |
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Single point energies of multiple excited states with EOM-CCSD |
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OLCCD cc-pVDZ energy with B3LYP initial guess for the NO radical |
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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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DF-CCSD cc-pVDZ gradients for the H2O molecule. |
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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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incremental Cholesky filtered SCF |
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test scf castup with custom basis sets |
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MBIS calculation on OH radical |
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Compute the IRC for HOOH torsional rotation at the RHF/DZP level of theory. |
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Various constrained energy minimizations of HOOH with cc-pvdz RHF Internal-coordinate constraints in internal-coordinate optimizations. |
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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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The multiple guesses for DCT amplitudes for ODC-12. |
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Quick test of external potential in F-SAPT (see fsapt1 for a real example) |
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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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Benzene Dimer DF-HF/cc-pVDZ |
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SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
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DF-CCSD(T) cc-pVDZ energy for the NH molecule. |
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Computation of VMFC-corrected HF dimer Hessian |
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analog of fsapt-ext-abc with molecule and external potentials in Bohr |
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DF-MP2 cc-pVDZ gradients 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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Transition-state optimizations of HOOH to both torsional transition states. |
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Spin-restricted DC-06 counterpart of dct1. |
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CC3/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996) |
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EDIIS test case from 10.1063/1.1470195 |
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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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SCF DZ finite difference frequencies by gradients for C4NH4 |
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CC3(UHF)/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996) |
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Cholesky decomposed REMP/cc-pVDZ energies for the CH3 radical |
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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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6-31G** H2O+ Test CISD Energy Point |
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td-camb3lyp with DiskDF and method/basis specification |
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H2 with tiny basis set, to test basis set parser’s handling of integers |
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A general test of the MintsHelper function |
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Test FNO-DF-CCSD(T) energy |
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Test parsed and exotic calls to energy() like zapt4, mp2.5, and cisd are working |
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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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UHF Dipole Polarizability Test |
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MP2.5 cc-pVDZ gradient for the H2O molecule. |
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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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DF-SCF cc-pVDZ multipole moments of benzene, up to 7th order and electrostatic potentials evaluated at the nuclear coordinates |
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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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Cholesky decomposed REMP/cc-pVDZ energies for the CO2 molecule. |
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Check that C++ Molecule class and qcdb molecule class are reading molecule input strings identically |
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Triple and Singlet Oxygen energy SOSCF, also tests non-symmetric density matrices |
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Test FNO-DF-CCSD(T) energy |
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Spectroscopic constants of H2, and the full ci cc-pVTZ level of theory |
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CCSD/sto-3g optical rotation calculation (length gauge only) at two frequencies on methyloxirane |
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OMP3 cc-pCVDZ energy with B3LYP initial guess for the NO radical |
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OMP2 cc-pVDZ energy for the H2O molecule. |
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Fractional occupation with symmetry |
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MP2/aug-cc-pvDZ many body energies of an arbitrary Helium complex, addressing 4-body formulas |
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SCF/cc-pVDZ optimization example with frozen cartesian |
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EOM-CCSD/6-31g excited state transition data for water with two excited states per irrep |
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DF-A-CCSD(T) cc-pVDZ energy for the NH molecule. |
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DF-CCDL 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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Test if the the guess read in the same basis converges. |
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SCF DZ allene geometry optimzation, with Cartesian input |
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Water-Argon complex with ECP present; check of energies and forces. |
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A range-seperated gradient for SO2 to test disk algorithms by explicitly setting low memory |
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Various extrapolated optimization methods for the H2 molecule |
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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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comparison of DF-MP2 and DLPNO-MP2 with a CBS extrapolation |
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RHF CCSD(T) cc-pVDZ frozen-core energy of C4NH4 Anion |
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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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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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Tests the Psi4 SF-SAPT code |
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Compute three IP and 2 EA’s for the PH3 molecule |
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sapt0 of charged system in ECP basis set |
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Second-order SCF convergnece: Benzene |
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Test initial SCF guesses on FH and FH+ in cc-pVTZ basis |
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Example potential energy surface scan and CP-correction for Ne2 |
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check mixing ECP and non-ECP orbital/fitting basis sets in a session |
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Extrapolated water energies - conventional integrals version |
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MP2 cc-pVDZ gradient for the NO radical |
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He2+ FCI/cc-pVDZ Transition Dipole Moment |
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RHF-CCSD 6-31G** all-electron optimization of the H2O molecule |
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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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DFT Functional Test for Range-Seperated Hybrids and Ghost atoms |
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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/6-31g excited state transition data for water cation |
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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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ROHF-EOM-CCSD/DZ analytic gradient lowest \(^{2}A_1\) excited state of H2O+ (B1 excitation) |
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Single point gradient of 1-2B2 state of H2O+ with EOM-CCSD |
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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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BH-H2+ FCI/cc-pVDZ Transition Dipole Moment |
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F-SAPT0/jun-cc-pvdz procedure for methane dimer |
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Test Gibbs free energies at 298 K of N2, H2O, and CH4. |
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Test SCF dipole derivatives against old Psi3 reference values |
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check that CC is returning the same values btwn CC*, FNOCC, and DFOCC modules |
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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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CC2(UHF)/cc-pVDZ energy of H2O+. |
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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-QCISD(T) computation |
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test FCIDUMP functionality for rhf/uhf |
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SAPT0 aug-cc-pVTZ computation of the charge transfer energy of the water dimer. |
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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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check all variety of options parsing |
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RHF cc-pVQZ energy for the BH molecule, with Cartesian input. |
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cc-pvdz H2O Test ACPF Energy/Properties |
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OMP3 cc-pVDZ energy for the H2O molecule |
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Mk-MRCCSD(T) single point. \(^1A_1\) CH2 state described using the Ms = 0 component of the singlet. Uses RHF singlet orbitals. |
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Test SAD SCF guesses on noble gas atom |
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CASSCF/6-31G** energy point |
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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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integral conventional OO-REMP/cc-pVDZ engrad single points for the H2O molecule. |
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TCSCF cc-pVDZ energy of asymmetrically displaced ozone, with Z-matrix input. |
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SCF/sto-3g optimization with a hessian every step |
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SCF level shift on an RKS computation |
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td-uhf test on triplet states of methylene (tda), wfn passing |
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SCS-OMP3 cc-pVDZ geometry optimization for the H2O molecule. |
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Ne-Xe dimer MP2 energies with ECP, with electrons correlated then frozen. |
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meta-GGA gradients of water and ssh molecules reference gradients updated due to new BraggSlater radii |
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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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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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6-31G** H2O+ Test CISD Energy Point |
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OMP2 cc-pVDZ gradient for the H2O molecule. |
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DF-CCSDL cc-pVDZ energy for the H2O molecule. |
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cc-pvdz H2O Test CEPA(1) Energy |
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mtd/basis syntax examples |
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SCF cc-pVDZ geometry optimzation, with Z-matrix input |
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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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cc3: RHF-CCSD/6-31G** H2O geometry optimization and vibrational frequency analysis by finite-differences of gradients |
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TD-HF test variable access |
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Accesses basis sets, databases, plugins, and executables in non-install locations |
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Check that basis sets can be input with explicit angular momentum format |
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Analytic SVWN frequencies, compared to finite difference values |
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OMP2 cc-pVDZ energy for the NO molecule. |
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OLCCD cc-pVDZ energy with ROHF initial guess for the NO radical |
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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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RHF-EOM-CC2/cc-pVDZ lowest two states of each symmetry of H2O. |
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6-31G H2O Test FCI Energy Point |
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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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MBIS calculation on NaCl |
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DF-OMP3 cc-pVDZ energy for the H2O molecule. |
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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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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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6-31G** H2O Test CISD Energy Point |
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Various gradients for a strained helium dimer and water molecule |
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SAPT0 with S^inf exch-disp20 |
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OMP2 cc-pVDZ energy for the NO molecule. |
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DFT (LDA/GGA) test of custom implementations in: gga_superfuncs.py |
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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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RHF STO-3G dipole moment computation, performed by applying a finite electric field and numerical differentiation. |
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CCSD/cc-pVDZ optical rotation calculation (both gauges) on Cartesian H2O2 |
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EOM-CC3(ROHF) on CH radical with user-specified basis and properties for particular root |
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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-CCSD(T) cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Cartesian input. |
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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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DF-CCSD cc-pVDZ gradients for the H2O molecule. |
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density fitted REMP/cc-pVDZ energies for the CO2 molecule. |
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CASSCF/6-31G** energy point. Check energy with frozen core/virtual orbs. after semicanonicalization. |
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RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = length, omega = (589 355 nm) |
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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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SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
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Tests all grid pruning options available and screening of small weights. Check against grid size. |
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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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Tests SAPT0-D corrections, with a variety of damping functions/parameters |
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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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Sample HF/cc-pVDZ H2O computation all derivatives |
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CCSD/cc-pVDZ optical rotation calculation (length gauge only) on Z-mat H2O2 |
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DFT Functional Test all values update for new BraggSlater radii |
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RHF-CCSD-LR/cc-pVDZ static polarizability of HOF |
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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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FSAPT with external charge on dimer |
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OMP2 cc-pVDZ energy for the H2O molecule. |
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density fitted OO-REMP/cc-pVDZ engrad single points for the H2O molecule. |
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6-31G** H2O Test CISD Energy Point |
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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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wB97X-D cc-pVDZ gradient of S22 HCN update df/pk_ref values due to new BraggSlater radii |
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OMP2 cc-pVDZ energy for the NO molecule. |
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Kr–Kr nocp energies with all-electron basis set to check frozen core |
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reproduces dipole moments in J.F. Stanton’s “biorthogonal” JCP paper |
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Similar to mints2, but using the BSE to specify the basis sets |
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CASSCF/6-31G** energy point |
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force occupations in scf |
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EOM-CCSD/cc-pVDZ on H2O2 with two excited states in each irrep |
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DF-CCSD(AT) cc-pVDZ energy for the H2O molecule. |
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A very quick correctness test of F-SAPT (see fsapt1 for a real example) |
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6-31G H2O Test FCI Energy Point |
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Test of SFX2C-1e on Water uncontracted cc-pVDZ The reference numbers are from Lan Cheng’s implementation in Cfour |
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RHF STO-3G (Cartesian) and cc-pVDZ (spherical) water Hessian test, against Psi3 reference values. |
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Compute the dipole polarizability for water with custom basis set. |
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Triple and Singlet Oxygen energy SOSCF, also tests non-symmetric density matrices |
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Multilevel computation of water trimer energy (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
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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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Various basis set extrapolation tests |
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RKS Density Matrix based-Integral Screening Test for benzene |
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Extrapolated water energies - density-fitted version |
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Tests CAM gradients with and without XC pieces to narrow grid error |
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RHF-CC2-LR/cc-pVDZ static polarizabilities of HOF 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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Extrapolated energies with delta correction |
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Tests to determine full point group symmetry. Currently, these only matter for the rotational symmetry number in thermodynamic computations. |
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Sample UHF/cc-pVDZ H2O computation on a doublet cation, using RHF/cc-pVDZ orbitals for the closed-shell neutral as a guess |
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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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DFT JK on-disk test |
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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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Unrestricted DF-DCT ODC-12 gradient for O2 with cc-pVTZ/cc-pVTZ-RI standard/auxiliary basis set |
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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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SAPT(DFT) aug-cc-pVDZ computation for the water dimer interaction energy. |
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DF-OMP3 cc-pVDZ energy for the H2O+ cation |
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SCS-OMP2 cc-pVDZ geometry optimization for the H2O molecule. |
|
Frequencies for H2O B3LYP/6-31G* at optimized geometry |
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SOS-OMP2 cc-pVDZ geometry optimization for the H2O molecule. |
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LCCD cc-pVDZ gradient for the H2O molecule. |
|
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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DFT custom functional test |
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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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sapt example with orbital freezing with alkali metal and dMP2 |
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td-uhf test on triplet states of methylene (rpa) |
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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 |
|
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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SCF cc-pVTZ geometry optimzation, with Z-matrix input |
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Generation of NBO file |
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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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SAPT0 aug-cc-pVDZ computation of the water-water interaction energy, using the three SAPT codes. |
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DF-MP2 cc-pVDZ gradient for the NO molecule. |
|
SCF STO-3G geometry optimzation, with Z-matrix input, by finite-differences |
|
Vibrational and thermo analysis of water trimer (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
|
Tests SCF gradient in the presence of a dipole field |
|
MP3 cc-pVDZ gradient for the NO radical |
|
UHF-CCSD/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients |
|
cc-pvdz H2O Test coupled-pair CISD against DETCI CISD |
|
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. |
|
MP2 cc-pvDZ properties for Nitrogen oxide |
|
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 |
|
MBIS calculation on OH- (Expanded Arrays) |
|
td-wb97x singlet excitation energies of methylene (tda) |
|
UHF-CCSD(T)/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients |
|
Test G2 method for H2O |
|
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. |
|
Test LDA stability analysis against QChem. |
|
Mk-MRCCSD single point. \(^3 \Sigma ^-\) O2 state described using the Ms = 0 component of the triplet. Uses ROHF triplet orbitals. |
|
Computation of NoCP-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
|
integral conventional unrestricted REMP/cc-pVDZ energies for the H2O+ molecule. results were independently verified against the initial wavels implementation |
|
LCCD cc-pVDZ gradient for the NO radical |
|
Test case for Binding Energy of C4H5N (Pyrrole) with CO2 using MP2/def2-TZVPP |
|
Omega optimization for LRC functional wB97 on water |
|
Convergence of many-body gradients of different BSSE schemes |
|
RHF orbitals and density for water. |
|
ROHF-CCSD(T) cc-pVDZ energy for the \(^2\Sigma^+\) state of the CN radical, with Z-matrix input. |
|
ROHF stability analysis check for CN with cc-pVDZ. This test corresponds to the rohf-stab test from Psi3. |
|
UHF->UHF stability analysis test for BH with cc-pVDZ Test direct SCF with and without symmetry, test PK without symmetry |
|
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. |
|
6-31G H2O Test for coverage |
|
OLCCD cc-pVDZ gradient for the H2O molecule. |
|
Restricted DF-DCT ODC-12 energies with linearly dependent basis functions |
|
SCF STO-3G geometry optimzation, with Z-matrix input |
|
Superficial test of PubChem interface |
|
EOM-CC3(UHF) on CH radical with user-specified basis and properties for particular root |
|
MBIS calculation on H2O |