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).
