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$EXCORR group (compatible with CITYP=ORMAS)
This group prepares input data used to run the universal
perturbative explicitly correlated basis set completeness
correction (PT2R12). This sequence starts with a GAMESS
multireference CI calculation, using ORMAS, and then passes
information (basis set, orbitals, density matrix) to the
Massively Parallel Quantum Chemistry (MPQC) program. The
latter program's calculation uses R-12 methods to minimize
basis set incompleteness errors.
PT2R12 = PT2R12 basis set incompleteness correction.
Selecting this flag generates ASCII data files
that serve as MPQC's input.
(DEFAULT = .false.)
NFRZC = number of frozen core orbitals in the PT2R12
basis set incompleteness correction.
(DEFAULT = NCORE from $CIDET)
NINACT = number of inactive orbitals in the PT2R12 basis
set incompleteness correction. (DEFAULT = 0)
NCORR = number of orbitals to be explicitly correlated.
(DEFAULT = NINACT + NACT from $EXCORR)
NFRZV = number of frozen valence orbitals in the PT2R12
basis set incompleteness correction.
(DEFAULT = 0)
PUNTOL = printing tolerance for the second order reduced
density matrix (DEFAULT = 1.00E-11)
The following are used specifically for the MPQC interface
to GAMESS.
DFBS = use density fitting for integral evaluation
Note: recomputed reference energy will be
slightly different. (DEFAULT = .false.)
RUNR12 = compute [2]_R12 correction with MPQC interface.
(DEFAULT = .false.)
SINGLS = compute [2]_S correction with MPQC interface.
(DEFAULT = .false.)
F12EXP = f12 exponent. (default=1.0D+00)
NTHRDS = number of threads that are spawned during the
[2]_R12 and/or [2]_S computation. (DEFAULT = 1)
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generated on 7/7/2017