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INDEX for PSI3 Coupled Cluster Test Cases
-----------------------------------------
cc1: RHF-CCSD/6-31G** H2O geometry optimization via analytic gradients
(all electron, MO-basis <ab|cd>)
cc2: RHF-CCSD/6-31G** H2O geometry optimization via finite differences
(all electron, MO-basis <ab|cd>)
cc3: RHF-CCSD/6-31G** H2O frequencies via finite differences of gradients
(all electron, MO-basis <ab|cd>)
cc4: RHF-CCSD(T)/cc-pVQZ BH single-point energy (fzc, MO-basis <ab|cd>)
cc5: RHF-CCSD(T)/aug-cc-pVTZ planar (C2v) C4NH4 single-point energy
(fzc, MO-basis <ab|cd>) Note: one file exceeds 17 GB in this case.
cc6: RHF-CCSD(T)/aug-cc-pVTZ planar (C2v) C4NH4 single-point energy
(fzc, AO-basis <ab|cd>)
cc7: RHF-CCSD(T)/aug-cc-pVTZ pyramidal (Cs) C4NH4 single-point energy
(fzc, AO-basis <ab|cd>) Note: two files exceed 10 GB in this case.
cc8: UHF-CCSD(T)/cc-pVDZ 2Sigma+ CN single-point energy (fzc, MO-basis
<ab|cd>)
cc8a: ROHF-CCSD(T)/cc-pVDZ 2Sigma+ CN single-point energy (fzc, MO-basis
<ab|cd>)
cc9: UHF-CCSD(T)/cc-pVDZ 2Sigma+ CN single-point energy (fzc, AO-basis
<ab|cd>)
cc9a: ROHF-CCSD(T)/cc-pVDZ 2Sigma+ CN single-point energy (nofzc, AO-basis
<ab|cd>)
cc10: ROHF-CCSD/cc-pVDZ 2Sigma+ CN single-point energy (fzc, MO-basis
<ab|cd>)
cc11: ROHF-CCSD/cc-pVDZ 2Sigma+ CN single-point energy (fzc, AO-basis
<ab|cd>)
cc12: RHF-EOM-CCSD/cc-pVDZ on the lowest two states of each irrep in H2O.
cc13: UHF-CCSD/cc-pVDZ 3B1 CH2 geometry optimization via analytic gradients
(all electron, MO-basis <ab|cd>)
cc13a: UHF-CCSD(T)/cc-pVDZ 3B1 CH2 geometry optimization via analytic gradients
cc14: ROHF-CCSD/cc-pVDZ 3B1 CH2 geometry optimization via analytic gradients
(all electron, MO-basis <ab|cd>)
cc15: RHF-B-CCD(T)/6-31G** H2O single-point energy (fzc, MO-basis <ab|cd>)
cc16: UHF-B-CCD(T)/cc-pVDZ 2B1 CH2 single-point energy (fzc, MO-basis <ab|cd>)
cc17: UHF-EOM-CCSD/cc-pVDZ on the lowest two states of each irrep in 3B1 CH2.
cc18: RHF-CCSD-LR/cc-pVDZ static polarizabilities of HOF molecule.
cc19: RHF-CCSD-LR/cc-pVDZ dynamic polarizabilities of HOF molecule.
cc21: ROHF-EOM-CCSD/DZ geometry optimization of the lowest 2A1 excited
state of H2O+ (B1 excitation).
cc22: ROHF-EOM-CCSD/DZ on the lowest two states of each irrep in 3B1 CH2.
cc23: ROHF-EOM-CCSD/DZ analytic gradient lowest 2B1 state of H2O+ (A1
excitation)
cc24: UHF-EOM-CCSD/DZ analytic gradient lowest 2B1 state of H2O+ (A1
excitation)
cc25: UHF-EOM-CCSD/DZ analytic gradient lowest 2B2 state of H2O+ (A2
excitation)
cc26: RHF-EOM-CCSD/DZ analytic gradient lowest 1A1 state of H2O (A1
excitation)
cc27: RHF-EOM-CCSD/DZ analytic gradient lowest 1B2 state of H2O (B2
excitation)
cc28: RHF-CCSD-LR/cc-pVDZ optical rotation of H2O2. gauge = length, omega =
(589 355 nm)
cc29: RHF-CCSD-LR/cc-pVDZ optical rotation of H2O2. gauge = both (length
and velocity), omega = (589 355 nm)
cc30: RHF-CCSD-LR/STO-3G optical rotation of (S)-methyloxirane. gauge =
length, omega = (633 355 nm)
cc31: RHF-CCSD-LR/STO-3G optical rotation of (S)-methyloxirane. gauge =
both (length and velocity), omega = (633 355 nm)
cc32: RHF-CC3/cc-pVDZ energy of H2O to match value from Table III of Olsen
et al., JCP 104, 8007 (1996).
cc33: UHF-CC3/cc-pVDZ energy of H2O+.
cc34: RHF-CCSD/cc-pVDZ energy of H2O partitioned into pair energy contributions.
cc35: ROHF-CC3/cc-pVDZ energy of H2O+.
cc36: RHF-CC2/cc-pVDZ energy of H2O.
cc37: UHF-CC2/cc-pVDZ energy of H2O+.
cc38: RHF-CC2-LR/cc-pVDZ static polarizabilities of HOF molecule.
cc39: RHF-CC2-LR/cc-pVDZ dynamic polarizabilities of HOF molecule.
cc40: RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = length, omega =
(589 355 nm)
cc41: RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = both, omega =
(589 355 nm)
cc42: RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge =
length, omega = (589 355 nm)
cc43: RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge =
both, omega = (589 355 nm)
cc44: RHF-EOM-CCSD/aug-cc-pVTZ lowest A1 and B2 excited states of H2O with
only 2.0 MB of memory to test out-of-core algorithms for various ovvv
quantities.
cc45: RHF-EOM-CC2/cc-pVDZ lowest two states of each symmetry of H2O.
cc46: RHF-EOM-CC2/cc-pVDZ rotational strengths of the lowest two transitions
of H2O2.
cc47: RHF-EOM-CCSD/cc-pVDZ rotational strengths of the lowest two transitions
of H2O2.
cc48: RHF-EOM-CCSD expectation value dipole moments for multiple states
cc49: UHF-CC3-LR 3-2A1 excitation energy of CH radical. This corresponds to the ^2Sigma+ state
in full C-infinity-v symmetry and should compare to results published in JCP 122, 054110 (2005).
cc50: ROHF-CC3-LR 3-2A1 excitation energy of CH radical. This corresponds to the ^2Sigma+ state
in full C-infinity-v symmetry and should compare to results published in JCP 122, 054110 (2005).
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