Применение неэмпирических и полуэмпирических методов в квантово-химических расчетах. Кобзев Г.И. - 127 стр.

  NOSYM =         0   INTTYP=POPLE    GEOM =INPUT
  PLTORB=         F   MOLPLT=    F RPAC =    F
  AIMPAC=         F   FRIEND=      CITYP =GUGA

- опции системы

$SYSTEM OPTIONS
  ---------------
  KDIAG =         0 MEMORY= 7093880 TIMLIM= 48000.0 SEC.
  COREFL=          F PTIME = F XDR =     F
  BALTYP=NXTVAL

- свойства INPUT

     ----------------
     PROPERTIES INPUT
     ----------------

  MOMENTS      FIELD     POTENTIAL     DENSITY
IEMOM =   1 IEFLD =  0 IEPOT =   0 IEDEN =   0
WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI            WHERE
=NUCLEI
OUTPUT=BOTH    OUTPUT=BOTH     OUTPUT=BOTH
OUTPUT=BOTH
IEMINT=  0 IEFINT=   0         IEDINT=   0
                       MORB =    0

- опции интегралов INPUT
      ----------------------
      INTEGRAL INPUT OPTIONS
      ----------------------
 NOPK =         1 NORDER=    0 SCHWRZ=     F

ATTENTION! AO INTEGRALS WILL BE PACKED.
THRESHOLD FOR PACKING PKTHR = 0.10000000D-01

  -------------------------------
  INTEGRAL TRANSFORMATION OPTIONS
  -------------------------------
  NWORD =             0 CUTOFF = 1.0E-09
  MPTRAN =            0 DIRTRF =     F
  AOINTS =DUP                IREST = 0

- параметры INPUT MCSCF


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