Input File |
Description |
|---|---|
sapt example with orbital freezing with alkali metal and dMP2 |
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Analytic UKS SVWN frequencies, compared to finite difference values |
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Ne-Xe dimer MP2 energies with ECP, with electrons correlated then frozen. |
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6-31G** H2O Test CISD Energy Point |
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Multilevel computation of water trimer energy (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
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SCF STO-3G finite-difference tests |
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A very quick correctness test of F-SAPT (see fsapt1 for a real example) |
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OMP2 cc-pVDZ energy for the NO molecule. |
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comparison of DF-MP2 and DLPNO-MP2 with a cartesian basis set |
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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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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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DF-OMP3 cc-pVDZ gradients for the H2O+ cation. |
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ROHF 6-31G** energy of the \(^{3}B_1\) state of CH2, with Z-matrix input. The occupations are specified explicitly. |
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DF-CCSD(AT) cc-pVDZ energy for the H2O molecule. |
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ROHF-CCSD(T) cc-pVDZ energy for the \(^2\Sigma^+\) state of the CN radical, with Z-matrix input. |
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6-31G** H2O Test CISD Energy Point with subspace collapse |
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Kr–Kr nocp energies with all-electron basis set to check frozen core |
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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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Compute three IP and 2 EA’s for the PH3 molecule |
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Tests RHF CCSD(T)gradients |
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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 three IP and 2 EA’s for the PH3 molecule |
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OMP3 cc-pCVDZ energy with ROHF initial guess for the NO radical |
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incremental Cholesky filtered SCF |
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Quick test of external potential in F-SAPT (see fsapt1 for a real example) |
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SCF level shift on a UHF computation |
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Single point gradient of 1-2B1 state of H2O+ with EOM-CCSD |
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Check flavors of B3LYP (b3lyp3/b3lyp5) against other programs |
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CC3/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996) |
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Compute the IRC for HOOH torsional rotation at the RHF/DZP level of theory. |
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SCF DZ finite difference frequencies by gradients for C4NH4 |
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Similar to mints2, but using the BSE to specify the basis sets |
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An example of using BLAS and LAPACK calls directly from the Psi input file, demonstrating matrix multiplication, eigendecomposition, Cholesky decomposition and LU decomposition. These operations are performed on vectors and matrices provided from the Psi library. |
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td-camb3lyp with DiskDF and method/basis specification |
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DF-MP2 cc-pVDZ gradients for the H2O molecule. |
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Test if the the guess read in the same basis converges. |
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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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6-31G H2O Test FCI Energy Point |
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conventional and density-fitting mp2 test of mp2 itself and setting scs-mp2 |
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DF-CCDL cc-pVDZ energy for the H2O molecule. |
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RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = length, omega= (589 355 nm) |
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Test G2 method for H2O |
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Second-order SCF convergnece: Benzene |
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Double-hybrid density functional B2PYLP. Reproduces portion of Table I in S. Grimme’s J. Chem. Phys 124 034108 (2006) paper defining the functional. |
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DCT calculation for the triplet O2 using DC-06 and DC-12. Only two-step algorithm is tested. |
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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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This test case shows an example of running the I-SAPT0/jun-cc-pVDZ computation for 2,4-pentanediol (targeting the intramolecular hydrogen bond between the two hydroxyl groups) The SIAO1 link partitioning algorithm is used. |
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td-uhf test on triplet states of methylene (rpa) |
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apply linear fragmentation algorithm to a water cluster |
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Tests SAPT0-D corrections, with a variety of damping functions/parameters |
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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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RHF-CCSD/cc-pVDZ energy of H2O partitioned into pair energy contributions. |
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RHF STO-3G dipole moment computation, performed by applying a finite electric field and numerical differentiation. |
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Extrapolated energies with delta correction |
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SAPT2+3 with S^inf exch-ind30 Geometries taken from the S66x10 database, the shortest-range point (R = 0.7 R_e) |
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Spin-restricted DC-06 counterpart of dct1. |
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MBIS calculation on H2O |
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Tests RHF CCSD(T)gradients |
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UHF and ROHF Linear Exchange Algorithm test for benzyl cation |
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OMP2 cc-pVDZ energy for the NO radical |
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External potential calculation with one Ghost atom and one point charge at the same position. |
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Test computing values of basis functions (puream and non-puream) at points |
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RHF Linear Exchange Algorithm test for water |
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SAPT0 aug-cc-pVTZ computation of the charge transfer energy of the water dimer. |
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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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SCF level shift on an RKS computation |
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OMP2 cc-pVDZ energy for the H2O molecule. |
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check nonphysical masses possible |
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optimization with method defined via cbs |
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OLCCD cc-pVDZ gradient for the H2O molecule. |
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SCF STO-3G geometry optimzation, with Z-matrix input, by finite-differences |
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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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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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OMP3 cc-pVDZ energy for the H2O 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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cc3: RHF-CCSD/6-31G** H2O geometry optimization and vibrational frequency analysis by finite-differences of gradients |
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Test Gibbs free energies at 298 K of N2, H2O, and CH4. |
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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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MP2/aug-cc-pvDZ many body energies of an arbitrary Helium complex, addressing 4-body formulas |
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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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RHF orbitals and density for water. |
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MP2.5 cc-pVDZ gradient for the H2O molecule. |
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force occupations in scf |
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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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DF-CCSD cc-pVDZ gradients for the H2O molecule. |
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DFT Functional Test for Range-Seperated Hybrids and Ghost atoms |
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Water-Argon complex with ECP present; check of UHF Hessian |
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RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = both, omega = (589 355 nm) |
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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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SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
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cc-pvdz H2O Test ACPF Energy/Properties |
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check that CC is returning the same values btwn CC*, FNOCC, and DFOCC modules |
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UHF Dipole Polarizability Test |
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OMP3 cc-pCVDZ energy with B3LYP initial guess for the NO radical |
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td-wb97x singlet excitation energies of methylene (tda) |
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External potential calculation involving a TIP3P water and a QM water. Energies and gradients computed using analytic charge embedding through the external_potentials keyword are compared against those using a pre-computed one-electron potential matrix through the external_potentials keyword. |
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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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RKS Density Matrix based-Integral Screening Test for benzene |
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6-31G H2O Test FCI Energy Point |
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Carbon/UHF Fractionally-Occupied SCF Test Case |
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DFT JK on-disk test |
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Scan fractional occupation of electrons updated values due to new BraggSlater radii |
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OMP3 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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Extrapolated water energies |
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Extrapolated water energies - density-fitted version |
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HF/cc-pVDZ many body energies of an arbitrary noble gas trimer complex Size vs cost tradeoff is rough here |
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Test SCF dipole derivatives against old Psi3 reference values |
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UHF-CCSD(T)/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients |
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He Dimer VV10 functional test. notes: DFT_VV10_B/C overwrites the NL_DISPERSION_PARAMETERS tuple updated ‘bench’ reference values for new BraggSlater radii. |
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Tests analytic CC2 gradients |
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density fitted OO-REMP/cc-pVDZ engrad single points for the H2O molecule. |
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Test of SFX2C-1e on water uncontracted cc-pVDZ-DK The reference numbers are from Lan Cheng’s implementation in Cfour |
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test FCIDUMP functionality for rhf/uhf |
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Cholesky filter a complete basis |
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Single point energies of multiple excited states with EOM-CCSD |
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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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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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MBIS calculation on NaCl |
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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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Various extrapolated optimization methods for the H2 molecule |
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Test of the superposition of atomic densities (SAD) guess, using a highly distorted water geometry with a cc-pVDZ basis set. This is just a test of the code and the user need only specify guess=sad to the SCF module’s (or global) options in order to use a SAD guess. The test is first performed in C2v symmetry, and then in C1. |
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Single point gradient of 1-1B2 state of H2O with EOM-CCSD |
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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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DF-BP86-D2 cc-pVDZ frozen core gradient of S22 HCN update ref gradient due to new BraggSlater radii |
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DF-CCSDL cc-pVDZ energy for the H2O molecule. |
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DF-CCSD(T) cc-pVDZ energy for the H2O molecule. |
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check that methods can act on single atom |
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UHF gradient for a one-electron system (no beta electrons). |
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Tests RHF/ROHF/UHF SCF gradients |
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Test that Python Molecule class processes geometry like psi4 Molecule class. |
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Tests OMP2 gradient in the presence of a dipole field |
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density fitted REMP/cc-pVDZ energies for the CH3 radical |
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Sample HF/cc-pVDZ H2O computation |
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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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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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ROHF-CCSD/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients |
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6-31G** H2O+ Test CISD Energy Point |
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DF-OMP3 cc-pVDZ energy for the H2O molecule. |
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This test case shows an example of running and analyzing a difference F-SAPT0/jun-cc-pvdz procedure for phenol dimer from the S22 database. |
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Compute the IRC for HCN <-> NCH interconversion at the RHF/DZP level of theory. |
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DF-CCSD cc-pVDZ gradients for the H2O molecule. |
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test scf castup with custom basis sets |
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Test of ZORA Reference values computed with equivalent ZORA code in pyscf. Grid options were matched as close as possible. |
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Analytic vs. finite difference DF-SCF frequency test for water. |
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An example of using BLAS and LAPACK calls directly from the Psi input file, demonstrating |
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FSAPT with external charge on dimer |
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CI/MCSCF cc-pvDZ properties for Potassium nitrate (rocket fuel!) |
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OLCCD cc-pVDZ freqs for C2H2 |
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6-31G H2O Test FCI Energy Point |
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DFT Functional Test |
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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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SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
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All-electron MP2 6-31G** geometry optimization of water |
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apply linear fragmentation algorithm to a water cluster |
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RHF-CCSD 6-31G** all-electron optimization of the H2O molecule |
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integral conventional unrestricted REMP/cc-pVDZ energies for the H2O+ molecule. results were independently verified against the initial wavels implementation |
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Tests the Psi4 SF-SAPT code |
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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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OMP2 cc-pVDZ energy for the H2O molecule. |
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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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DF-SCF cc-pVDZ of benzene-hydronium ion, scanning the dissociation coordinate with Python’s built-in loop mechanism. The geometry is specified by a Z-matrix with dummy atoms, fixed parameters, updated parameters, and separate charge/multiplicity specifiers for each monomer. One-electron properties computed for dimer and one monomer. |
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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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CC2(UHF)/cc-pVDZ energy of H2O+. |
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OLCCD cc-pVDZ energy with ROHF initial guess for the NO radical |
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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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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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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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DF-A-CCSD(T) cc-pVDZ energy for the NH molecule. |
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Cholesky decomposed REMP/cc-pVDZ energies for the CO2 molecule. |
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integral conventional OO-REMP/cc-pVDZ engrad single points for the H2O molecule. single point energies were independently checked using the original wavels code |
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TCSCF cc-pVDZ energy of asymmetrically displaced ozone, with Z-matrix input. |
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Computation of VMFC-corrected water trimer Hessian (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
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Optimize H2O HF/cc-pVDZ |
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density fitted REMP/cc-pVDZ energies for the CO2 molecule. |
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RHF-ODC-12 analytic gradient computations for H2O use AO_BASIS=DISK and AO_BASIS=NONE, respectively. RHF-ODC-06 analytic gradient computations for H2O use AO_BASIS=DISK and AO_BASIS=NONE, respectively. |
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Check that basis sets can be input with explicit angular momentum format |
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File retention, docc, socc, and bond distances specified explicitly. |
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CONV SCF 6-31G analytical vs finite-difference tests Tests UHF hessian code for Ca != Cb |
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SCF level shift on a CUHF computation |
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SCF DZ finite difference frequencies by energies for C4NH4 |
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Test LDA stability analysis against QChem. |
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DFT Functional Test |
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MOM excitation from LUMO HOMO+3 |
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RHF-EOM-CC2/cc-pVDZ lowest two states of each symmetry of H2O. |
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CCSD dipole with user-specified basis set |
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td-camb3lyp with DiskDF and method/basis specification |
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check SP basis Fortran exponent parsing |
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Analytic SVWN frequencies, compared to finite difference values |
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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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DF-CCSD cc-pVDZ energy 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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ZAPT(n)/6-31G NH2 Energy Point, with n=2-25 |
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CCSD/sto-3g optical rotation calculation (length gauge only) at two frequencies on methyloxirane |
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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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A range-seperated gradient for SO2 to test disk algorithms by explicitly setting low memory |
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DF-MP2 cc-pVDZ gradient for the NO molecule. |
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Maximum Overlap Method (MOM) Test. MOM is designed to stabilize SCF convergence and to target excited Slater determinants directly. |
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RHF cc-pVQZ energy for the BH molecule, with Cartesian input. |
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Electrostatic potential and electric field evaluated on a grid around water. |
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Benzene Dimer Out-of-Core HF/cc-pVDZ |
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RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = both, omega = (589 355 nm) |
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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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comparison of DF-MP2 and DLPNO-MP2 |
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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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Example SAPT computation for ethene*ethine (i.e., ethylene*acetylene), test case 16 from the S22 database |
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OMP2 cc-pVDZ energy for the H2O molecule. |
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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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meta-GGA gradients of water and ssh molecules reference gradients updated due to new BraggSlater radii |
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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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Cholesky decomposed REMP/cc-pVDZ energies for the CH3 radical |
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SCF/sto-3g optimization with a hessian every step |
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Single point energies of multiple excited states with EOM-CCSD |
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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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reproduces dipole moments in J.F. Stanton’s “biorthogonal” JCP paper |
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OMP2.5 cc-pVDZ gradient for the NO radical |
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Mk-MRCCSD single point. \(^3 \Sigma ^-\) O2 state described using the Ms = 0 component of the triplet. Uses ROHF triplet orbitals. |
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F-SAPT0/jun-cc-pvdz procedure for methane dimer |
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Generation of NBO file |
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Test SAD SCF guesses on noble gas atom |
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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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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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DF-CCSD(T) cc-pVDZ energy for the NH molecule. |
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DFT (LDA/GGA) test of custom implementations in: gga_superfuncs.py |
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RHF-CC2-LR/cc-pVDZ static polarizabilities of HOF molecule. |
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SCS-OMP2 cc-pVDZ geometry optimization for the H2O molecule. |
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DF-MP2 cc-pVDZ gradient for the NO molecule. |
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Tests DF-MP2 gradient in the presence of a dipole field |
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Restricted DF-DCT ODC-12 energies with linearly dependent basis functions |
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Tests CAM gradients with and without XC pieces to narrow grid error |
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RASCI/6-31G** H2O Energy Point |
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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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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 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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DFT (hybrids) test of implementations in: hybrid_superfuncs.py |
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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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Computation of NoCP-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
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Test parsed and exotic calls to energy() like zapt4, mp2.5, and cisd are working |
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OMP2.5 cc-pVDZ energy for the H2O molecule. |
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FSAPT with external charge on trimer |
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RHF-CCSD-LR/cc-pVDZ static polarizability of HOF |
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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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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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RHF Density Matrix based-Integral Screening Test for water |
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RHF orbitals and density for water. |
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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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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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sapt0 of charged system in ECP basis set |
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DF-MP2 frequency by difference of energies for H2O |
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DFT custom functional test |
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Spectroscopic constants of H2, and the full ci cc-pVTZ level of theory |
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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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6-31G H2O Test for coverage |
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SOS-OMP3 cc-pVDZ geometry optimization for the H2O molecule. |
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This checks that all energy methods can run with a minimal input and set symmetry. |
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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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SCF/cc-pVDZ optimization example with frozen cartesian |
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SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
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Test initial SCF guesses on FH and FH+ in cc-pVTZ basis |
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Computation of VMFC-corrected HF dimer Hessian |
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Accesses basis sets, databases, plugins, and executables in non-install locations |
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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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External potential sanity check with 0 charge far away Checks if all units behave the same and energy is same as no potential |
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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, quadrupole, and traceless quadrupoles for water. |
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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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Water-Argon complex with ECP present; check of RHF Hessian |
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CCSD/sto-3g optical rotation calculation (both gauges) at two frequencies on methyloxirane |
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analog of fsapt-ext-abc with molecule and external potentials in Bohr |
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Example potential energy surface scan and CP-correction for Ne2 |
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CASSCF/6-31G** energy point |
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MBIS calculation on OH- (Expanded Arrays) |
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cc-pvdz H2O Test coupled-pair CISD against DETCI CISD |
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TD-HF test variable access |
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EOM-CC3(UHF) on CH radical with user-specified basis and properties for particular root |
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MOM excitation from LUMO HOMO+4 |
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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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SCF cc-pVDZ geometry optimzation, with Z-matrix input |
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MP2 with a PBE0 reference computation |
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Triple and Singlet Oxygen energy SOSCF, also tests non-symmetric density matrices |
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SCF cc-pVTZ geometry optimzation, with Z-matrix input |
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Tests SAPT0-D corrections, with a variety of damping functions/parameters |
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6-31G** H2O+ Test CISD Energy Point |
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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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LCCD cc-pVDZ gradient for the H2O molecule. |
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Tests SAPT0-D corrections, with a variety of damping functions/parameters |
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DF SCF 6-31G UHFl vs RHF test Tests DF UHF hessian code for Ca = Cb |
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CC2(RHF)/cc-pVDZ energy of H2O. |
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RHF-CC2-LR/cc-pVDZ dynamic polarizabilities of HOF molecule. |
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Vibrational and thermo analysis of water trimer (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
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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-OMP3 cc-pVDZ energy for the H2O+ cation |
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Test omega is setable updated wb97x_20,wb97x_03 to account for new BraggSlater radii |
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td-uhf test on triplet states of methylene (tda), wfn passing |
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EOM-CC3/cc-pVTZ on H2O |
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DFT Functional Smoke Test |
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DF-MP2 frequency by difference of energies for H2O |
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MP3 cc-pVDZ gradient for the H2O molecule. |
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SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms. |
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CASSCF/6-31G** energy point |
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CC3(UHF)/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996) |
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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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Test of SAD/Cast-up (mainly not dying due to file weirdness) |
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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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OMP3 cc-pVDZ gradient for the NO radical |
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Various basis set extrapolation tests |
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Test method/basis with disk_df |
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CCSD/cc-pVDZ optical rotation calculation (length gauge only) on Z-mat H2O2 |
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ROHF-EOM-CCSD/DZ analytic gradient lowest \(^{2}B_1\) state of H2O+ (A1 excitation) |
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DF-OMP2.5 cc-pVDZ energy for the H2O molecule. |
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EOM-CCSD/6-31g excited state transition data for water with two excited states per irrep |
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td-wb97x excitation energies of singlet states of h2o, wfn passing |
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comparison of MP2-F12 with MPQC4 Note: MPQC4 does not use robust DF for DF-MP2-F12 MP2 convergence requires that e_conv and d_conv are 1e-10 |
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Test FNO-DF-CCSD(T) energy |
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OMP2 cc-pVDZ energy for the NO molecule. |
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comparison of DF-CCSD(T) and DLPNO-CCSD(T) In the limit of zero PNO cutoffs, DF and DLPNO should exactly match There should not be enough sparsity in water to affect the other parameters The reference DF-CCSD(T) values are stored and not rerun This is also a test of the completely in core DLPNO algorithm (hence memory is NOT toggled) |
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Sample HF/cc-pVDZ H2O computation all derivatives |
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CC3(ROHF)/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996) |
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ROHF stability analysis check for CN with cc-pVDZ. This test corresponds to the rohf-stab test from Psi3. |
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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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DCT calculation for the triplet O2 using ODC-06 and ODC-12 functionals. Only simultaneous algorithm is tested. |
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CCSD Response for H2O2 |
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Mk-MRCCSD single point. \(^3 \Sigma ^-\) O2 state described using the Ms = 0 component of the triplet. Uses ROHF triplet orbitals. |
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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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A general test of the MintsHelper function |
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6-31G** H2O+ Test CISD Energy Point |
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Fractional occupation with symmetry |
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This test case shows an example of running the I-SAPT0/jun-cc-pVDZ computation for 2,4-pentanediol (targeting the intramolecular hydrogen bond between the two hydroxyl groups) The SIAO1 link partitioning algorithm is used. An F-SAPT partitioning follows I-SAPT. |
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Test SFX2C-1e with a static electric field on He aug-cc-pVTZ |
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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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MBIS calculation on H2O |
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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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Density fitted MP2 cc-PVDZ/cc-pVDZ-RI computation of formic acid dimer binding energy using explicit specification of ghost atoms. This is equivalent to the dfmp2_1 sample but uses both (equivalent) specifications of ghost atoms in a manual counterpoise correction. |
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Test if the the guess read in the same basis converges. |
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6-31G** H2O Test CISD Energy Point |
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OMP2 cc-pVDZ energy with ROHF initial guess orbitals for the NO radical |
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DF-OMP2.5 cc-pVDZ gradients for the H2O+ cation. |
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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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Omega optimization for LRC functional wB97 on water |
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UHF-ODC-12 and RHF-ODC-12 single-point energy for H2O. This performs a simultaneous update of orbitals and cumulants, using DIIS extrapolation. Four-virtual integrals are handled in the AO basis, where integral transformation is avoided. In the next RHF-ODC-12 computation, AO_BASIS=NONE is used, where four-virtual integrals are transformed into MO basis. |
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MP2 cc-pVDZ gradient for the NO radical |
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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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Test QCISD(T) for H2O/cc-pvdz Energy |
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CASSCF/6-31G** energy point. Check energy with frozen core/virtual orbs. after semicanonicalization. |
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SCF DZ allene geometry optimzation, with Cartesian input |
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comparison of DF-CCSD(T) and DLPNO-CCSD(T) CBS Extrapolation on Ar dimer The reference DF-CCSD(T) values are stored and not rerun |
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Transition-state optimizations of HOOH to both torsional transition states. |
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RHF STO-3G (Cartesian) and cc-pVDZ (spherical) water Hessian test, against Psi3 reference values. |
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CASSCF/6-31G** energy point |
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Vibrational and thermo analysis of several water isotopologs. Demonstrates Hessian reuse for different temperatures, pressures, and isotopologs |
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He2+ FCI/cc-pVDZ Transition Dipole Moment |
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SCS-OMP3 cc-pVDZ geometry optimization for the H2O molecule. |
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Frequencies for H2O B3LYP/6-31G* at optimized geometry |
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EOM-CC3(ROHF) on CH radical with user-specified basis and properties for particular root |
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F-SAPT0/jun-cc-pvdz procedure for methane dimer |
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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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DF-CCSD cc-pVDZ gradient for the NH molecule. |
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EOM-CCSD/cc-pVDZ on H2O2 with two excited states in each irrep |
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RHF-CCSD(T) cc-pVQZ frozen-core energy of the BH molecule, with Cartesian input. This version tests the FROZEN_DOCC option explicitly |
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RHF/cc-pvdz-decontract HCl single-point energy Testing the in line -decontract option for basis sets |
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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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MP3 cc-pVDZ gradient for the NO radical |
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DF-OMP2 cc-pVDZ gradients for the H2O molecule. |
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Superficial test of PubChem interface |
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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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Numpy interface testing |
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OMP2 cc-pVDZ gradient for the NO radical |
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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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Test FNO-QCISD(T) computation |
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SAPT0 aug-cc-pVDZ computation of the water-water interaction energy, using the three SAPT codes. |
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External potential calculation involving a TIP3P water and a QM water. Energies and gradients computed using analytic charge embedding through the external_potentials keyword are compared against those evaluated numerically through the EMBPOT functionality. |
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many-body different levels of theory on each body of helium tetramer |
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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-CCSD/6-31g excited state transition data for water cation |
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DF-OMP2.5 cc-pVDZ energy for the H2O+ cation |
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UHF-CCSD/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients |
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Various constrained energy minimizations of HOOH with cc-pvdz RHF. Cartesian-coordinate constrained optimizations of HOOH in Cartesians. |
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Test FNO-DF-CCSD(T) energy |
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DF-CCD cc-pVDZ energy 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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H2 with tiny basis set, to test basis set parser’s handling of integers |
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Frozen-core CCSD(ROHF)/cc-pVDZ on CN radical with disk-based AO algorithm |
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This checks that all energy methods can run with a minimal input and set symmetry. |
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MP2.5 cc-pVDZ gradient for the NO radical |
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Single point gradient of 1-2B2 state of H2O+ with EOM-CCSD |
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cc-pvdz H2O Test CEPA(1) Energy |
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MP2 cc-pvDZ properties for Nitrogen oxide |
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wB97X-D test for a large UKS molecule update ref gradient due to new BraggSlater radii |
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Test of the superposition of atomic densities (SAD) guess, using a highly distorted water geometry with a cc-pVDZ basis set. This is just a test of the code and the user need only specify guess=sad to the SCF module’s (or global) options in order to use a SAD guess. The test is first performed in C2v symmetry, and then in C1. |
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Decane chain at different pno convergences (databases/bench12.py) |
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RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = length, omega = (589 355 nm) |
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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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density fitted OO-REMP/cc-pVDZ engrad single points for the H2O+ molecule. |
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6-31G H2O Test FCI Energy Point |
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check all variety of options parsing |
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EOM-CC2/cc-pVDZ on H2O2 with two excited states in each irrep |
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Density fitted MP2 energy of H2, using density fitted reference and automatic looping over cc-pVDZ and cc-pVTZ basis sets. Results are tabulated using the built in table functions by using the default options and by specifiying the format. |
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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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RHF 6-31G** energy of water, using the MCSCF module and Z-matrix input. |
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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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Various gradients for a strained helium dimer and water molecule |
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DF-MP2 cc-pVDZ gradients for the H2O molecule. |
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SCF level shift on an ROHF computation |
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This checks that all energy methods can run with a minimal input and set symmetry. |
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usapt example with empty beta due to frozen core |
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SAPT0 with S^inf exch-disp20 |
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Unrestricted DF-DCT ODC-12 gradient for O2 with cc-pVTZ/cc-pVTZ-RI standard/auxiliary basis set |
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Gradient regularized asymptotic correction (GRAC) test. |
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OMP2.5 cc-pVDZ gradient for the H2O molecule. |
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comparison of DF-MP2 and DLPNO-MP2 with a CBS extrapolation |
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Various DCT analytic gradients for the O2 molecule with 6-31G basis set |
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CASSCF/6-31G** energy point |
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OMP2.5 cc-pVDZ energy for the H2O molecule. |
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BH-H2+ FCI/cc-pVDZ Transition Dipole Moment |
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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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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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External potential calculation involving a TIP3P water and a QM water. Energies and gradients computed using analytic charge embedding through the external_potentials keyword are compared against those evaluated numerically through the EMBPOT functionality. |
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Sample UHF/6-31G** CH2 computation |
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Tests all grid pruning options available and screening of small weights. Check against grid size. |
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Test case for Binding Energy of C4H5N (Pyrrole) with CO2 using MP2/def2-TZVPP |
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OMP2 cc-pVDZ energy for the NO molecule. |
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Lithium test for coverage |
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SOS-OMP2 cc-pVDZ geometry optimization for the H2O molecule. |
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OLCCD cc-pVDZ energy with B3LYP initial guess for the NO radical |
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OMP2 cc-pVDZ gradient for the H2O molecule. |
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DF-OMP3 cc-pVDZ gradients for the H2O molecule. |
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Check that C++ Molecule class and qcdb molecule class are reading molecule input strings identically |
|
MBIS calculation on OH radical |
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Compute the dipole polarizability for water with custom basis set. |
|
comparison of MP2-F12 with MPQC4 Note: MPQC4 does not use robust DF for DF-MP2-F12 MP2 convergence requires that e_conv and d_conv are 1e-10 |
|
mtd/basis syntax examples |
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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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B3LYP cc-pVDZ geometry optimzation of phenylacetylene, starting from not quite linear structure updated reference due to new BraggSlater radii |
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check mixing ECP and non-ECP orbital/fitting basis sets in a session |
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External potential calculation involving a TIP3P water and a QM water. Gradient on the external charges is compared to gradient on the QM atoms to validate the gradient on the charges. |
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Tests CCENERGY’s CCSD gradient in the presence of a dipole field |
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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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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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ROHF-EOM-CCSD/DZ analytic gradient lowest \(^{2}A_1\) excited state of H2O+ (B1 excitation) |
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SCF STO-3G geometry optimzation, with Z-matrix input |
|
Test fnocc with linear dependencies |
|
DF-OMP2.5 cc-pVDZ gradients for the H2O molecule. |
|
test roundtrip-ness of dict repr for psi4.core.Molecule and qcdb.Molecule |
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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-CCSD(T) cc-pVDZ gradient for the NH molecule. |
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run some BLAS benchmarks |
|
CCSD/cc-pVDZ optical rotation calculation (both gauges) on Cartesian H2O2 |
|
Cholesky decomposed OO-REMP/cc-pVDZ energy for the H2O molecule. |
|
H2O CISD/6-31G** Optimize Geometry by Energies |
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SAPT(DFT) aug-cc-pVDZ computation for the water dimer interaction energy. |
|
Optimization followed by frequencies H2O HF/cc-pVDZ |
|
ROHF frontier orbitals of CH2(s) and CH2(t). |
|
LCCD cc-pVDZ gradient for the NO radical |
|
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. |
|
BH single points, checking that program can run multiple instances of DETCI in a single input, without an intervening clean() call |
|
check distributed driver is correctly passing function kwargs |
|
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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Extrapolated water energies - conventional integrals version |
|
EDIIS test case from 10.1063/1.1470195 |
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routing check on lccd, lccsd, cepa(0). |
|
CASSCF/6-31G** energy point |
|
Example of state-averaged CASSCF for the C2 molecule |
|
This is a shorter version if isapt1 - does not do cube plots. See isapt1 for full details |
|
DSD-PBEP86 S22 Ammonia test |
|
OMP2 cc-pVDZ energy for the H2O molecule. |
|
usapt example with empty beta |
|
density fitted OO-REMP/cc-pVDZ engrad single points for the H2O+ molecule. |
|
RHF CCSD(T) cc-pVDZ frozen-core energy of C4NH4 Anion |
|
Test individual integral objects for correctness. |
|
Mk-MRCCSD(T) single point. \(^1A_1\) CH2 state described using the Ms = 0 component of the singlet. Uses RHF singlet orbitals. |
|
OLCCD cc-pVDZ gradient for the NO radical |
|
Computation of VMFC-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015)) |
|
DF-CCSD(T) cc-pVDZ gradients for the H2O molecule. |
|
comparison of DF-CCSD(T) and DLPNO-CCSD(T) without frozen core Also a test of very_tight parameters Methane geometry from HTBH.py in databases The reference DF-CCSD(T) values are stored and not rerun This also tests the low memory overlap/disk algorithms available |
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integral conventional OO-REMP/cc-pVDZ engrad single points for the H2O molecule. |
|
Benzene Dimer DF-HF/cc-pVDZ |
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The multiple guesses for DCT amplitudes for ODC-12. |
|
UFH and B3LYP cc-pVQZ properties for the CH2 molecule. |
|
MP2 cc-pVDZ gradient for the H2O molecule. |
|
DFT Functional Test all values update for new BraggSlater radii |
|
CASSCF/6-31G** energy point |
|
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. |
|
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. |
|
Tests SCF gradient in the presence of a dipole field |
|
OMP2 cc-pVDZ energy for the NO molecule. |
|
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. |
|
RKS Linear Exchange Algorithm test for benzene |
|
Mk-MRCCSD frequencies. \(^1A_1\) O$_3` state described using the Ms = 0 component of the singlet. Uses TCSCF orbitals. |
|
Patch of a glycine with a methyl group, to make alanine, then DF-SCF energy calculation with the cc-pVDZ basis set |
|
6-31G** H2O CCSD optimization by energies, with Z-Matrix input |
|
MBIS calculation on ZnO |
|
ADIIS test case, from 10.1063/1.3304922 |
|
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) |
|
UHF->UHF stability analysis test for BH with cc-pVDZ Test direct SCF with and without symmetry, test PK without symmetry |
|
SCF STO-3G finite-difference frequencies from energies for H2O |
|
Extrapolated water energies |
|
Triple and Singlet Oxygen energy SOSCF, also tests non-symmetric density matrices |
|
OLCCD cc-pVDZ energy for the H2O molecule. |
|
CCSD/cc-pVDZ dipole polarizability at two frequencies |
|
Water-Argon complex with ECP present; check of energies and forces. |
|
ROHF-CCSD cc-pVDZ energy for the \(^2\Sigma^+\) state of the CN radical |
|
Various constrained energy minimizations of HOOH with cc-pvdz RHF. Cartesian-coordinate constrained optimizations of HOOH in internals. |
|
Convergence of many-body gradients of different BSSE schemes |
|
SCF cc-pVDZ geometry optimzation of ketene, starting from bent structure |
|
Restricted DF-DCT ODC-12 gradient for ethylene with cc-pVDZ/cc-pVDZ-RI standard/auxiliary basis set |
|
Frozen-core CCSD(T)/cc-pVDZ on C4H4N anion with disk ao algorithm |
|
Various gradients for a strained helium dimer and water molecule |
|
SCF STO-3G finite-differences frequencies from gradients for H2O |
|
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 |
