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 |
|---|---|
A very quick correctness test of F-SAPT (see fsapt1 for a real example) |
|
Mk-MRCCSD(T) single point. \(^1A_1\) CH2 state described using the Ms = 0 component of the singlet. Uses RHF singlet orbitals. |
|
CASSCF/6-31G** energy point |
|
Electrostatic potential and electric field evaluated on a grid around water. |
|
Test if the the guess read in the same basis converges. |
|
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. |
|
Multilevel computation of water trimer energy (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
|
DFT Functional Test |
|
SCF STO-3G finite-difference frequencies from energies for H2O |
|
SCF/sto-3g optimization with a hessian every step |
|
MP3 cc-pVDZ gradient for the H2O molecule. |
|
DCT DC-06 gradient for the O2 molecule with cc-pVDZ basis set |
|
Test of all different algorithms and reference types for SCF, on singlet and triplet O2, using the cc-pVTZ basis set. |
|
Test parsed and exotic calls to energy() like zapt4, mp2.5, and cisd are working |
|
DF-OMP2.5 cc-pVDZ gradients for the H2O+ cation. |
|
Various basis set extrapolation tests |
|
Tests RHF CCSD(T)gradients |
|
BH-H2+ FCI/cc-pVDZ Transition Dipole Moment |
|
RHF STO-3G (Cartesian) and cc-pVDZ (spherical) water Hessian test, against Psi3 reference values. |
|
run some BLAS benchmarks |
|
Analytic vs. finite difference DF-SCF frequency test for water. |
|
routing check on lccd, lccsd, cepa(0). |
|
RHF-EOM-CC2/cc-pVDZ lowest two states of each symmetry of H2O. |
|
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. |
|
Carbon/UHF Fractionally-Occupied SCF Test Case |
|
OMP2 cc-pVDZ energy for the NO molecule. |
|
Database calculation, run in sow/reap mode. |
|
check mixing ECP and non-ECP orbital/fitting basis sets in a session |
|
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-EOM-CCSD/DZ analytic gradient lowest \(^{2}B_1\) state of H2O+ (A1 excitation) |
|
OMP2.5 cc-pVDZ energy for the H2O molecule. |
|
Kr–Kr nocp energies with all-electron basis set to check frozen core |
|
RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = both, omega = (589 355 nm) |
|
Extrapolated energies with delta correction |
|
6-31G** H2O Test RASSCF Energy Point will default to only singles and doubles in the active space |
|
OMP2 cc-pVDZ energy for the NO molecule. |
|
Accesses basis sets, databases, plugins, and executables in non-install locations |
|
RHF-CC2-LR/cc-pVDZ dynamic polarizabilities of HOF molecule. |
|
Vibrational and thermo analysis of water trimer (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
|
Mk-MRCCSD frequencies. \(^1A_1\) O$_3` state described using the Ms = 0 component of the singlet. Uses TCSCF orbitals. |
|
RHF cc-pVQZ energy for the BH molecule, with Cartesian input. |
|
check that methods can act on single atom |
|
Computation of NoCP-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
|
Mk-MRCCSD single point. \(^3 \Sigma ^-\) O2 state described using the Ms = 0 component of the triplet. Uses ROHF triplet orbitals. |
|
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 |
|
OMP2 cc-pVDZ energy for the H2O 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. |
|
OMP2.5 cc-pVDZ gradient for the H2O molecule. |
|
OLCCD cc-pVDZ gradient for the NO radical |
|
SCF DZ finite difference frequencies by energies for C4NH4 |
|
OMP3 cc-pVDZ energy for the H2O molecule |
|
Frozen-core CCSD(ROHF)/cc-pVDZ on CN radical with disk-based AO algorithm |
|
Sample UHF/cc-pVDZ H2O computation on a doublet cation, using RHF/cc-pVDZ orbitals for the closed-shell neutral as a guess |
|
OMP2 cc-pVDZ gradient for the NO radical |
|
A range-seperated gradient for SO2 to test disk algorithms by explicitly setting low memory |
|
Omega optimization for LRC functional wB97 on water |
|
DF-SCF cc-pVDZ multipole moments of benzene, up to 7th order and electrostatic potentials evaluated at the nuclear coordinates |
|
B3LYP cc-pVDZ geometry optimzation of phenylacetylene, starting from not quite linear structure updated reference due to new BraggSlater radii |
|
Frozen-fragment opt of C2h methane dimer with user-combined reference points. |
|
6-31G H2O Test FCI Energy Point |
|
CASSCF/6-31G** energy point |
|
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. |
|
Test omega is setable updated wb97x_20,wb97x_03 to account for new BraggSlater radii |
|
DCT calculation for the triplet O2 using DC-06, DC-12 and CEPA0 functionals. Only two-step algorithm is tested. |
|
OLCCD cc-pVDZ energy with B3LYP initial guess for the NO radical |
|
Tests SAPT0-D corrections, with a variety of damping functions/parameters |
|
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. |
|
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. |
|
td-wb97x excitation energies of singlet states of h2o, wfn passing |
|
DSD S22 Ammonia test |
|
cc-pvdz H2O Test CEPA(1) Energy |
|
F-SAPT0/jun-cc-pvdz procedure for methane dimer |
|
ROHF stability analysis check for CN with cc-pVDZ. This test corresponds to the rohf-stab test from Psi3. |
|
Sample HF/cc-pVDZ H2O computation |
|
CC2(UHF)/cc-pVDZ energy of H2O+. |
|
DF-OMP3 cc-pVDZ energy for the H2O molecule. |
|
CONV SCF 6-31G analytical vs finite-difference tests Tests UHF hessian code for Ca != Cb |
|
incremental Cholesky filtered SCF |
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Test if the the guess read in the same basis converges. |
|
SOS-OMP3 cc-pVDZ geometry optimization for the H2O molecule. |
|
Patch of a glycine with a methyl group, to make alanine, then DF-SCF energy calculation with the cc-pVDZ basis set |
|
CASSCF/6-31G** energy point |
|
ROHF-EOM-CCSD/DZ on the lowest two states of each irrep in \(^{3}B_1\) CH2. |
|
DF-MP2 cc-pVDZ gradient for the NO molecule. |
|
EOM-CC3/cc-pVTZ on 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. |
|
usapt example with empty beta due to frozen core |
|
6-31G** H2O Test CISD Energy Point |
|
Mk-MRPT2 single point. \(^1A_1\) F2 state described using the Ms = 0 component of the singlet. Uses TCSCF singlet orbitals. |
|
Optimization followed by frequencies H2O HF/cc-pVDZ |
|
DF-OMP2 cc-pVDZ gradients for the H2O molecule. |
|
Numpy interface testing |
|
CCSD dipole with user-specified basis set |
|
CC3(UHF)/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996) |
|
cc-pvdz H2O Test coupled-pair CISD against DETCI CISD |
|
Scan fractional occupation of electrons updated values due to new BraggSlater radii |
|
Various constrained energy minimizations of HOOH with cc-pvdz RHF. Cartesian-coordinate constrained optimizations of HOOH in Cartesians. |
|
Gradient regularized asymptotic correction (GRAC) test. |
|
SCF DZ allene geometry optimzation, with Cartesian input |
|
6-31G** H2O CCSD optimization by energies, with Z-Matrix input |
|
RHF orbitals and density for water. |
|
Single point energies of multiple excited states with EOM-CCSD |
|
DF SCF 6-31G UHFl vs RHF test Tests DF UHF hessian code for Ca = Cb |
|
CASSCF/6-31G** energy point |
|
Multi-fragment opt of C2h methane dimer with user-combined reference points. |
|
RASCI/6-31G** H2O Energy Point |
|
DFT Functional Test for Range-Seperated Hybrids and Ghost atoms |
|
DFT Functional Smoke Test |
|
Tests CAM gradients with and without XC pieces to narrow grid error |
|
SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
|
RHF/cc-pvdz-decontract HCl single-point energy Testing the in line -decontract option for basis sets |
|
EOM-CCSD/cc-pVDZ on H2O2 with two excited states in each irrep |
|
Optimize H2O HF/cc-pVDZ |
|
Density fitted MP2 energy of H2, using density fitted reference and automatic looping over cc-pVDZ and cc-pVTZ basis sets. Results are tabulated using the built in table functions by using the default options and by specifiying the format. |
|
6-31G** H2O Test RASSCF Energy Point will default to only singles and doubles in the active space |
|
External potential calculation with one Ghost atom and one point charge at the same position. |
|
Restricted DF-DCT ODC-12 gradient for ethylene with cc-pVDZ/cc-pVDZ-RI standard/auxiliary basis set |
|
ROHF 6-31G** energy of the \(^{3}B_1\) state of CH2, with Z-matrix input. The occupations are specified explicitly. |
|
SCF STO-3G geometry optimzation, with Z-matrix input, by finite-differences |
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CCSD/cc-pVDZ dipole polarizability at two frequencies |
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SCS-OMP3 cc-pVDZ geometry optimization for the H2O molecule. |
|
RHF-CCSD-LR/cc-pVDZ static polarizability of HOF |
|
Test of SAD/Cast-up (mainly not dying due to file weirdness) |
|
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. |
|
Ne-Xe dimer MP2 energies with ECP, with electrons correlated then frozen. |
|
Test SCF dipole derivatives against old Psi3 reference values |
|
CC3/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996) |
|
UHF-CCSD(T)/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients |
|
Mk-MRCCSD single point. \(^3 \Sigma ^-\) O2 state described using the Ms = 0 component of the triplet. Uses ROHF triplet orbitals. |
|
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. |
|
OLCCD cc-pVDZ freqs for C2H2 |
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Test that Python Molecule class processes geometry like psi4 Molecule class. |
|
MBIS calculation on OH radical |
|
ROHF-CCSD(T) cc-pVDZ energy for the \(^2\Sigma^+\) state of the CN radical, with Z-matrix input. |
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MP2 cc-pVDZ gradient for the NO radical |
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Vibrational and thermo analysis of several water isotopologs. Demonstrates Hessian reuse for different temperatures, pressures, and isotopologs |
|
check that CC is returning the same values btwn CC*, FNOCC, and DFOCC modules |
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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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apply linear fragmentation algorithm to a water cluster |
|
Convergence of many-body gradients of different BSSE schemes |
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Spectroscopic constants of H2, and the full ci cc-pVTZ level of theory |
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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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Tests to determine full point group symmetry. Currently, these only matter for the rotational symmetry number in thermodynamic computations. |
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DF-OMP3 cc-pVDZ gradients for the H2O+ cation. |
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Internal match to psi4, test to match to literature values in litref.in/litref.out |
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OLCCD cc-pVDZ energy for the H2O molecule. |
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meta-GGA gradients of water and ssh molecules reference gradients updated due to new BraggSlater radii |
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DF-CCSD(T) cc-pVDZ gradients for the H2O molecule. |
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OMP3 cc-pCVDZ energy with ROHF initial guess for the NO radical |
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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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CASSCF/6-31G** energy point |
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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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EOM-CC2/cc-pVDZ on H2O2 with two excited states in each irrep |
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Triple and Singlet Oxygen energy SOSCF, also tests non-symmetric density matrices |
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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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SAPT0 with S^inf exch-disp20 |
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ROHF-CCSD cc-pVDZ energy for the \(^2\Sigma^+\) state of the CN radical |
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Example potential energy surface scan and CP-correction for Ne2 |
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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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DF-OMP2.5 cc-pVDZ gradients for the H2O molecule. |
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Test G2 method for H2O |
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SCF STO-3G geometry optimzation, with Z-matrix input |
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MBIS calculation on NaCl |
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CCSD/sto-3g optical rotation calculation (length gauge only) at two frequencies on methyloxirane |
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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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CCSD/cc-pVDZ optical rotation calculation (both gauges) on Cartesian H2O2 |
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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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Various constrained energy minimizations of HOOH with cc-pvdz RHF Internal-coordinate constraints in internal-coordinate optimizations. |
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RHF-CCSD/cc-pVDZ energy of H2O partitioned into pair energy contributions. |
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Frequencies for H2O B3LYP/6-31G* at optimized geometry |
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LCCD cc-pVDZ gradient for the NO radical |
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Check that basis sets can be input with explicit angular momentum format |
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Check that C++ Molecule class and qcdb molecule class are reading molecule input strings identically |
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ZAPT(n)/6-31G NH2 Energy Point, with n=2-25 |
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DFT Functional Test all values update for new BraggSlater radii |
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OMP2 cc-pVDZ gradient for the H2O molecule. |
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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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Finite difference optimization, run in sow/reap mode. |
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Test Gibbs free energies at 298 K of N2, H2O, and CH4. |
|
td-uhf test on triplet states of methylene (tda), wfn passing |
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DF-MP2 cc-pVDZ gradient for the NO molecule. |
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UHF and broken-symmetry UHF energy for molecular hydrogen. |
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Analytic SVWN frequencies, compared to finite difference values |
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DF-CCDL cc-pVDZ energy for the H2O molecule. |
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The multiple guesses for DCT amplitudes for ODC-12. |
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DF-OMP3 cc-pVDZ gradients for the H2O molecule. |
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UHF->UHF stability analysis test for BH with cc-pVDZ Test direct SCF with and without symmetry, test PK without symmetry |
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6-31G** H2O+ Test CISD Energy Point |
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DFT custom functional test |
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This checks that all energy methods can run with a minimal input and set symmetry. |
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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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UHF-CCSD/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients |
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SCF/cc-pVDZ optimization example with frozen cartesian |
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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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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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Tests OMP2 gradient in the presence of a dipole field |
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DF-CCD cc-pVDZ energy for the H2O molecule. |
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DF-OMP2.5 cc-pVDZ energy for the H2O molecule. |
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TCSCF cc-pVDZ energy of asymmetrically displaced ozone, with Z-matrix 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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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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6-31G MP2 transition-state optimization with initial, computed Hessian. |
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Test individual integral objects for correctness. |
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EOM-CC3(UHF) on CH radical with user-specified basis and properties for particular root |
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Single point gradient of 1-2B1 state of H2O+ with EOM-CCSD |
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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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Extrapolated water energies |
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External potential calculation involving a TIP3P water and a QM water. Finite different test of the gradient is performed to validate forces. |
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RHF STO-3G dipole moment computation, performed by applying a finite electric field and numerical differentiation. |
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Tests CCENERGY’s CCSD gradient in the presence of a dipole field |
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RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = length, omega = (589 355 nm) |
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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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Second-order SCF convergnece: Benzene |
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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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apply linear fragmentation algorithm to a water cluster |
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Various constrained energy minimizations of HOOH with cc-pvdz RHF. Cartesian-coordinate constrained optimizations of HOOH in internals. |
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Compute the IRC for HCN <-> NCH interconversion at the RHF/DZP level of theory. |
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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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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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Sample UHF/6-31G** CH2 computation |
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Lithium test for coverage |
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RHF-B-CCD(T)/6-31G** H2O single-point energy (fzc, MO-basis \(\langle ab|cd \rangle\)) |
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ROHF frontier orbitals of CH2(s) and CH2(t). |
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OMP2 cc-pVDZ energy for the NO molecule. |
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OMP2 cc-pVDZ energy with ROHF initial guess orbitals for the NO radical |
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Tests RHF/ROHF/UHF SCF gradients |
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RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = both, omega = (589 355 nm) |
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Symmetry tests for a range of molecules. This doesn’t actually compute any energies, but serves as an example of the many ways to specify geometries in Psi4. |
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reproduces dipole moments in J.F. Stanton’s “biorthogonal” JCP paper |
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force occupations in scf |
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6-31G** H2O+ Test CISD Energy Point |
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6-31G H2O Test FCI Energy Point |
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OMP3 cc-pVDZ gradient for the H2O molecule. |
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DF-MP2 frequency by difference of energies for H2O |
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check all variety of options parsing |
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CCSD Response for H2O2 |
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RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = length, omega = (589 355 nm) |
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6-31G** H2O Test CISD Energy Point with subspace collapse |
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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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Finite difference of energies frequency, run in sow/reap mode. |
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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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6-31G H2O Test FCI Energy Point |
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Finite difference of gradients frequency, run in sow/reap mode. |
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Water-Argon complex with ECP present; check of energies and forces. |
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ADC(2)/aug-cc-pVDZ on two water molecules that are distant from 1000 angstroms from each other |
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Compute three IP and 2 EA’s for the PH3 molecule |
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Various gradients for a strained helium dimer and water molecule |
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A simple hf/cc-pvdz water calculation. The resulting wavefunction is written to a file, and then a new wavefunction is generated from that file. The member variables of both wavefunctions should be identical in value |
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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-CCSD(AT) cc-pVDZ energy for the H2O molecule. |
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Single point energies of multiple excited states with EOM-CCSD |
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wB97X-D test for a large UKS molecule update ref gradient due to new BraggSlater radii |
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optimization with method defined via cbs |
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Tests the Psi4 SF-SAPT code |
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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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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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test FCIDUMP functionality for rhf/uhf |
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Test QCISD(T) for H2O/cc-pvdz Energy |
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DFT (LDA/GGA) test of custom implementations in: gga_superfuncs.py |
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He2+ FCI/cc-pVDZ Transition Dipole Moment |
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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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DSD-PBEP86 S22 Ammonia test |
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Single point gradient of 1-1B2 state of H2O with EOM-CCSD |
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CCSD/sto-3g optical rotation calculation (both gauges) at two frequencies on methyloxirane |
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sapt0 of charged system in ECP basis set |
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SCF cc-pVDZ geometry optimzation of ketene, starting from bent structure |
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CCSD/cc-pVDZ optical rotation calculation (length gauge only) on Z-mat H2O2 |
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LCCD cc-pVDZ gradient for the H2O molecule. |
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6-31G** H2O Test CISD Energy Point |
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SAPT0 cc-pVDZ computation of the ethene-ethyne interaction energy, using the cc-pVDZ-JKFIT RI basis for SCF and cc-pVDZ-RI for SAPT. Monomer geometries are specified using Cartesian coordinates. |
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DF-MP2 cc-pVDZ gradients for the H2O molecule. |
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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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All-electron MP2 6-31G** geometry optimization of water |
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DF-OMP2.5 cc-pVDZ energy for the H2O+ cation |
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CASSCF/6-31G** energy point. Check energy with frozen core/virtual orbs. after semicanonicalization. |
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test roundtrip-ness of dict repr for psi4.core.Molecule and qcdb.Molecule |
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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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Test method/basis with disk_df |
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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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SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
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Tests RHF CCSD(T)gradients |
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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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DCT calculation for the HF+ using DC-06 functional. This performs both two-step and simultaneous update of the orbitals and cumulant using DIIS extrapolation. Four-virtual integrals are first handled in the MO Basis for the first two energy computations. In the next two the ao_basis=disk algorithm is used, where the transformation of integrals for four-virtual case is avoided. The computation is then repeated using the DC-12 functional with the same algorithms. |
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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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OMP2 cc-pVDZ energy for the NO radical |
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Frozen-core CCSD(T)/cc-pVDZ on C4H4N anion with disk ao algorithm |
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SAPT(DFT) aug-cc-pVDZ computation for the water dimer interaction energy. |
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Test FNO-DF-CCSD(T) energy |
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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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CI/MCSCF cc-pvDZ properties for Potassium nitrate (rocket fuel!) |
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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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Compute the dipole polarizability for water with custom basis set. |
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MBIS calculation on ZnO |
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Test case for Binding Energy of C4H5N (Pyrrole) with CO2 using MP2/def2-TZVPP |
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SCF STO-3G finite-differences frequencies from gradients for H2O |
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OLCCD cc-pVDZ gradient for the H2O molecule. |
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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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This is a shorter version if isapt1 - does not do cube plots. See isapt1 for full details |
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Test SFX2C-1e with a static electric field on He aug-cc-pVTZ |
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Single point gradient of 1-2B2 state of H2O+ with EOM-CCSD |
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Computation of CP-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
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Test 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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DFT JK on-disk test |
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RHF orbitals and density for water. |
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Tests DF-MP2 gradient in the presence of a dipole field |
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DF-CCSDL cc-pVDZ energy for the H2O molecule. |
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SCF cc-pVTZ geometry optimzation, with Z-matrix input |
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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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SAPT2+3(CCD) aug-cc-pVDZ+midbond computation of the water dimer interaction energy, using the aug-cc-pVDZ-JKFIT DF basis for SCF and aug-cc-pVDZ-RI for SAPT. |
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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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Check flavors of B3LYP (b3lyp3/b3lyp5) against other programs |
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A demonstration of mixed Cartesian/ZMatrix geometry specification, using variables, for the benzene-hydronium complex. Atoms can be placed using ZMatrix coordinates, whether they belong to the same fragment or not. Note that the Cartesian specification must come before the ZMatrix entries because the former define absolute positions, while the latter are relative. |
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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 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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Compute the dipole, quadrupole, and traceless quadrupoles for water. |
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Test FNO-QCISD(T) computation |
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Tests SCF gradient in the presence of a dipole field |
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OMP3 cc-pVDZ gradient for the NO radical |
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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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SAPT0 aug-cc-pVTZ computation of the charge transfer energy of the water dimer. |
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HF/cc-pVDZ many body energies of an arbitrary noble gas trimer complex Size vs cost tradeoff is rough here |
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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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check SP basis Fortran exponent parsing |
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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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Quick test of external potential in F-SAPT (see fsapt1 for a real example) |
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RHF 6-31G** energy of water, using the MCSCF module and Z-matrix input. |
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Benzene Dimer DF-HF/cc-pVDZ |
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This checks that all energy methods can run with a minimal input and set symmetry. |
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OMP2 cc-pVDZ energy for the H2O molecule. |
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ROHF-EOM-CCSD/DZ analytic gradient lowest \(^{2}A_1\) excited state of H2O+ (B1 excitation) |
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DFT (hybrids) test of implementations in: hybrid_superfuncs.py |
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Test frequencies by finite differences of energies for planar C4NH4 TS |
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SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
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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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OMP3 cc-pCVDZ energy with B3LYP initial guess for the NO radical |
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Generation of NBO file |
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6-31G H2O Test FCI Energy Point |
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SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
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test scf castup with custom basis sets |
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OMP2 cc-pVDZ energy for the H2O molecule. |
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Extrapolated water energies |
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MP(n)/aug-cc-pVDZ BH Energy Point, with n=2-19. Compare against M. L. Leininger et al., J. Chem. Phys. 112, 9213 (2000) |
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Intercalls among python wrappers- database, cbs, optimize, energy, etc. Though each call below functions individually, running them all in sequence or mixing up the sequence is aspirational at present. Also aspirational is using the intended types of gradients. |
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DF-CCSD cc-pVDZ gradients for the H2O molecule. |
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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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This checks that all energy methods can run with a minimal input and set symmetry. |
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ADC(2)/6-31G** on H2O using builtin ADC module |
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6-31G H2O Test for coverage |
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SAPT0 aug-cc-pVDZ computation of the benzene-methane interaction energy, using the aug-pVDZ-JKFIT DF basis for SCF, the aug-cc-pVDZ-RI DF basis for SAPT0 induction and dispersion, and the aug-pVDZ-JKFIT DF basis for SAPT0 electrostatics and induction. This example uses frozen core as well as asyncronous I/O while forming the DF integrals and CPHF coefficients. |
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Test initial SCF guesses on FH and FH+ in cc-pVTZ basis |
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DFT Functional Test |
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Various constrained energy minimizations of HOOH with cc-pvdz RHF. For “fixed” coordinates, the final value is provided by the user. |
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MP2.5 cc-pVDZ gradient for the NO radical |
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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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OMP2.5 cc-pVDZ energy for the H2O molecule. |
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Multi-fragment opt of C2h methane dimer with user-combined reference points. |
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Test FNO-DF-CCSD(T) energy |
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td-uhf test on triplet states of methylene (rpa) |
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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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SCF DZ finite difference frequencies by gradients for C4NH4 |
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MP2 cc-pVDZ gradient for the H2O molecule. |
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Compute three IP and 2 EA’s for the PH3 molecule |
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SCS-OMP2 cc-pVDZ geometry optimization for the H2O molecule. |
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OMP2 cc-pVDZ energy for the H2O molecule. |
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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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cc-pvdz H2O Test ACPF Energy/Properties |
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DF-OMP3 cc-pVDZ energy for the H2O+ cation |
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File retention, docc, socc, and bond distances specified explicitly. |
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MP2 with a PBE0 reference computation |
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6-31G** H2O+ Test CISD Energy Point |
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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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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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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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MP3 cc-pVDZ gradient for the NO radical |
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Tests all grid pruning options available and screening of small weights. Check against grid size. |
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check nonphysical masses possible |
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DF-CCSD cc-pVDZ gradients for the H2O molecule. |
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UFH and B3LYP cc-pVQZ properties for the CH2 molecule. |
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ROHF and UHF-B-CCD(T)/cc-pVDZ \(^{3}B_1\) CH2 single-point energy (fzc, MO-basis \(\langle ab|cd \rangle\) ) |
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MBIS calculation on H2O |
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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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Transition-state optimizations of HOOH to both torsional transition states. |
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testing aligner on enantiomers based on Table 1 of 10.1021/ci100219f aka J Chem Inf Model 2010 50(12) 2129-2140 |
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DF-MP2 cc-pVDZ gradients for the H2O molecule. |
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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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Unrestricted DF-DCT ODC-12 gradient for O2 with cc-pVTZ/cc-pVTZ-RI standard/auxiliary basis set |
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MP2 cc-pvDZ properties for Nitrogen oxide |
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MBIS calculation on OH- (Expanded Arrays) |
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Test SAD SCF guesses on noble gas atom |
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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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DF-MP2 frequency by difference of energies for H2O |
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Various gradients for a strained helium dimer and water molecule |
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Superficial test of PubChem interface |
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conventional and density-fitting mp2 test of mp2 itself and setting scs-mp2 |
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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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td-wb97x singlet excitation energies of methylene (tda) |
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MP2.5 cc-pVDZ gradient for the H2O molecule. |
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CASSCF/6-31G** energy point |
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OMP2.5 cc-pVDZ gradient for the NO radical |
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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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Various extrapolated optimization methods for the H2 molecule |
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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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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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A general test of the MintsHelper function |
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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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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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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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Compute the IRC for HOOH torsional rotation at the RHF/DZP level of theory. |
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Example of state-averaged CASSCF for the C2 molecule |
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EOM-CC3(ROHF) on CH radical with user-specified basis and properties for particular root |
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H2 with tiny basis set, to test basis set parser’s handling of integers |
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Tests analytic CC2 gradients |
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OMP2 cc-pVDZ energy for the NO molecule. |
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mtd/basis syntax examples |
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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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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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td-camb3lyp with DiskDF and method/basis specification |
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H2O CISD/6-31G** Optimize Geometry by Energies |
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RHF aug-cc-pVQZ energy for the BH molecule, with Cartesian input. Various gradients for a strained helium dimer and water molecule |
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SOS-OMP2 cc-pVDZ geometry optimization for the H2O molecule. |
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OLCCD cc-pVDZ energy with ROHF initial guess for the NO radical |
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RHF-CC2-LR/cc-pVDZ static polarizabilities of HOF molecule. |
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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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CC2(RHF)/cc-pVDZ energy of H2O. |
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RHF-CCSD 6-31G** all-electron optimization of the H2O molecule |
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SCF cc-pVDZ geometry optimzation, with Z-matrix input |
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RHF CCSD(T) aug-cc-pvtz frozen-core energy of C4NH4 Anion |
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Extrapolated water energies |
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Triple and Singlet Oxygen energy SOSCF, also tests non-symmetric density matrices |
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usapt example with empty beta |
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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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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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RHF CCSD(T) STO-3G frozen-core energy of C4NH4 Anion |
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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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Cholesky filter a complete basis |
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ROHF-CCSD/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients |
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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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SCF STO-3G finite-difference tests |
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Benzene Dimer Out-of-Core HF/cc-pVDZ |
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Tests SAPT0-D corrections, with a variety of damping functions/parameters |
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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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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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DF-CCSD(T) cc-pVDZ energy for the H2O molecule. |
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F-SAPT0/jun-cc-pvdz procedure for methane dimer |
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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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CC3(ROHF)/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996) |
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DF-CCSD cc-pVDZ energy for the H2O molecule. |
