Startseite |
CISTEP CITYP COORD ECP EXETYP FOCI FORS FOCAS
GBASIS
GUESS GROUP
HESS ICHARG
IEXCIT ITOL MAXIT
MEMORY METHOD MPLEVL MULT NALP NAOS NBOS NCO NDOC
NEXT NFZC NMCC NORB NORDER NPAIR NPRINT NSETO
NSTEP NVAL NZVAR OPTTOL SCFTYP SOSCF TIMLIM UNITS
$CONTRL OPTIONS
---------------
SCFTYP=RHF RUNTYP=OPTIMIZE EXETYP=RUN
MPLEVL= 0 LOCAL =NONE UNITS =ANGS
MULT = 1 ICHARG= 0 MAXIT = 30
NPRINT= 7 IREST = 0 COORD =UNIQUE
ECP =NONE NORMF = 0 NORMP = 0
ITOL = 20 ICUT = 9 NZVAR = 0
NOSYM = 0 INTTYP=POPLE GEOM =INPUT
PLTORB= F MOLPLT= F RPAC = F
AIMPAC= F FRIEND= CITYP =NONE
$SYSTEM OPTIONS
---------------
KDIAG = 0 MEMORY= 5000000 TIMLIM= 60000.0 SEC.
COREFL= F PTIME = F XDR = F
BALTYP=NXTVAL
BASIS OPTIONS
-------------
GBASIS=STO IGAUSS= 6 POLAR=NONE
NDFUNC= 0 DIFFSP= F
NPFUNC= 0 DIFFS= F
PARAMETERS CONTROLLING GEOMETRY SEARCH ARE
METHOD =QA UPHESS =BFGS
NNEG = 0 NFRZ = 0
NSTEP = 20 IFOLOW = 1
HESS =GUESS RESTAR = F
IHREP = 0 HSSEND = F
NPRT = 0 NPUN = 0
OPTTOL = 1.000E-04 RMIN = 1.500E-03
RMAX = 1.000E-01 RLIM = 7.000E-02
DXMAX = 3.000E-01 PURIFY = F
MOVIE = F TRUPD = T
TRMAX = 5.000E-01 TRMIN = 5.000E-02
ITBMAT = 10 STPT = F
STSTEP = 1.000E-02 PROJCT= T
MAXDII = 20 NSKIP = 2
-------------
GUESS OPTIONS
-------------
GUESS =HUCKEL NORB = 0 NORDER= 0
MIX = F PRTMO = F SYMDEN= F
TOLZ = 1.0E-08 TOLE = 1.0E-05
-------------------
RHF SCF CALCULATION
-------------------
NUCLEAR ENERGY = 43.6035479680
MAXIT = 30 NPUNCH= 2
EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T
DENSITY CONV= 1.00E-05
SOSCF WILL OPTIMIZE 54 ORBITAL ROTATIONS, SOGTOL= 0.250
MEMORY REQUIRED FOR RHF STEP= 9498 WORDS.
ROHF-GVB INPUT PARAMETERS
*************************
NORB = 13 NCO = 11
NPAIR = 1 NSETO = 0
----------------------
MCSCF INPUT PARAMETERS
----------------------
CONVERGER SELECTION: FOCAS = F SOSCF = T FULLNR = F QUD = F
SECULAR EQUATION METHOD CISTEP = GUGA
--- GENERAL INPUT OPTIONS:
MAXIT = 60 MICIT = 5 ACURCY= 1.000E-05
DAMP = 0.000 CANONC= T ENGTOL= 1.000E-10
EKT = F NPUNCH= 2 NWORD = 0
--- INPUT FOR SOSCF CONVERGER:
FORS = T NOFO = 0
----------------------- ----------------------------
GUGA DISTINCT ROW TABLE WRITTEN BY B.R.BROOKS,P.SAXE
----------------------- ----------------------------
GROUP=D2H NPRT= 0
FORS= T INTACT= F
FOCI= F MXNINT= 20000
SOCI= F MXNEME= 7500
IEXCIT= 0 NWORD = 180018
-CORE- -INTERNAL- -EXTERNAL-
NFZC= 0 NDOC= 7 NEXT= 0
NMCC= 0 NAOS= 0 NFZV= 0
NBOS= 0
NALP= 2
NVAL= 1
Seitenanfang |