$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) =========================================================== ==========================================================

generated on 7/7/2017