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$COMP group (relevant for all SCFTYPs)
This input defines the parameters for setting up a
composite thermochemical method, to evaluate heats of
formation. Some literature methods are available, or you
can define your own.
RMETHD = hardwired composite methods
G32CCSD is G3(MP2, CCSD(T))
G4MP2 is G4(MP2)
G4MP2-6X is G4(MP2)-6x
CCCA-S4 is ccCA-S4
CCCA-CCL is ccCA-CC(2,3)
No further input is required with these standard pathways.
GENERAL SETUP FOR OPTIMIZATIONS, HESSIAN, AND SINGLE POINT
ENERGIES:
IOP = NUMBER OF OPTIMIZATIONS
IHS = INDEX OF OPTIMIZATION USED FOR HESSIAN CALCULATION
IENE = NUMBER OF SINGLE POINT ENERGY CALCULATIONS
TOTAL # ENERGY CALCULATIONS = IOP + IENE
VARIOUS PARAMETERS FOR COMPOSITE METHOD:
CZPSCL = ZERO POINT ENERGY SCALING FACTOR
CENHLC = HIGHER LEVEL CORRECTION ENERGY
IENREF = REFERENCE ENERGY FOR COMPOSITE ENERGY CALCULATION
CXETH = ADDED THERMAL ENERGY CORRECTION
CXHTH = ADDED THERMAL ENTHALPY CORRECTION
CXGTH = ADDED FREE ENERGY CORRECTION
CCXZPE = ADDED ZERO POINT ENERGY
CNUTRL = NEUTRAL ENERGY FOR HEATS OF FORMATION OF IONS AND
RADICALS
CHEATS = ACCESSES ATOMIC ENERGIES FOR SPECIFIC COMPOSITE
METHOD:
G3MP2 is G3(MP2,CCSD(T)) atom energys
CCCAS4 is ccCA-S4 atom energies
CCCACCL is ccCA-CC(2,3) atom energies
CSCALE = PERFORMS SCALAR RELATIVISTIC CORRELATIONS (DK,
ANESC, RESC)
CXTRAP = CBS EXTRAPOLATION TECHNIQUE
S4 is a 2-POINT EXTRAPOLATION SCHEME
CGASES = GAS PHASE ENERGY VALUE FOR HEATS OF SOLVATION
CALCULATION
ARRAYS FOR PARAMETERS USED FOR EACH COMPOSITE CALCULATION:
CDFTTP() = DFT FUNCTIONALS (DFTTYP VALUES)
ICMPLV() = MOLLER PLESSET ORDER NUMBER
CCCTYP() = COUPLED CLUSTER TYPE
CCITYP() = CONFIGURATION INTERACTION TYPE
CCSCF() = SCF TYPE (RHF, ROHF, UHF)
(DEFAULT VALUES IN SUBROUTINE 'CLRALL')
BASIS SET OPTION ARRAYS:
ICISPH() = ISPHER SPHERICAL HARMONICS
CGBASS() = GBASIS INTERNAL BASIS SETS
ICNGSS() = NGAUSS VALUES
ICNDFC() = NDFUNC (D POLARIZATION FUNCTION) VALUES
ICNFFC() = NFFUNC (F POLARIZATION FUNCTION) VALUES
ICNPFC() = NPFUNC (P POLARIZATION FUNCTION) VALUES
CDFFSP() = DIFFSP (SP DIFFUSE FUNCTION) OPTION
CDIFFS() = DIFFS (S DIFFUSE FUNCTION) OPTION
Additional calculation controls:
CETOT() = ADDED ENERGY VALUES, ADD VALUE TO SKIP A
CALCULATION (CETOT(1) SKIPS CALCULATION 1)
ICNACR() = NACORE (# ALPHA CORE ELECTRONS)
ICNBCR() = NBCORE (# BETA CORE ELECTRONS)
ICNCOR() = NCORE(NCCFZC)(# CORE ELECTRONS)
IDOPCM() = PCM CONTROL (0 = OFF, 1 = ON)
ICNDER() = MP2 GRADIENT CONTROL, FOR OPTIMIZATIONS
(0=OFF, 1=ON)
IEXTRP() = SELECTS CETOT() ENERGIES FOR CBS EXTRAPOLATION
CESCF() = OBTAINS REFERENCE ENERGY FOR CBS EXTRAPOLATION
CECOR() = OBTAINS CORRELATION ENERGY FOR CBS EXTRAPOLATION
ENERGY CORRECTION CALCULATION (ICENCA - ICENCB):
ICENCA() = HIGHER LEVEL CALCULATION
ICENCB() = LOWER LEVEL CALCULATION
There are three ways to carry out a G3(MP2,CCSD(T))
calculation, which serve to illustrate the above:
a) select RUNTYP=G3MP2
b) select RUNTYP=COMP and $COMP's RMETHD=G32CCSD
c) select RUNTYP=COMP and explicitly define it:
$COMP
iop=2, ihs=1, iene=3, icalc=2, ienref=5,
cenhlc=-0.009170, czpscl=0.8929, cheats=g3mp2,
icmplv(2)=2,
icmplv(4)=2,
icmplv(5)=2,
ccctyp(3)=ccsd(t),
icisph(4)=1,
cgbass(1)=n31,n31,n31,g3l,n31,
icngss(1)=6,6,6,0,6,
icndfc(1)=1,1,1,0,1,
icnacr(2)=0,
icnbcr(2)=0,
icnder(2)=1,
icenca(1)=3,4,
icencb(1)=5,5
$END
In case of failures when the program shifts basis sets, try
running without point group symmetry: NOSYM=1 in $CONTRL.
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generated on 7/7/2017