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Schlüsselwörter (alphabetisch)

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

 

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