Применение неэмпирических и полуэмпирических методов в квантово-химических расчетах. Кобзев Г.И. - 96 стр.

INPUT CARD> $CONTRL SCFTYP=ROHF RUNTYP=energy MULT=3
NZVAR=0 ICHARG=0 MAXIT=300 $END
INPUT CARD> $SYSTEM TIMLIM=2 MEMORY=100000 $END
INPUT CARD> $STATPT OPTTOL=1.0E-5 $END
INPUT CARD>!$BASIS GBASIS=N31 NGAUSS=6 $END
INPUT CARD> $BASIS GBASIS=TZV $END
INPUT CARD> $GUESS GUESS=HUCKEL $END
INPUT CARD> $DATA
INPUT CARD> O2...RHF/TZV
INPUT CARD>C1
INPUT CARD> O      8.0 -0.6000000000 0.000000000 0.0000000000
INPUT CARD> O      8.0 0.6000000000 0.0000000000 0.0000000000
INPUT CARD> $END

100000 WORDS OF MEMORY AVAILABLE

  BASIS OPTIONS
  -------------
  GBASIS=TZV       IGAUSS=    0     POLAR=NONE
  NDFUNC=       0 DIFFSP=   F
  NPFUNC=       0 DIFFS=   F

 RUN TITLE
 ---------
O2...RHF/TZV

THE POINT GROUP OF THE MOLECULE IS C1

THE ORDER OF THE PRINCIPAL AXIS IS     0

ATOM ATOMIC                COORDINATES (BOHR)
   CHARGE      X            Y           Z
O   8.0 -1.1338355926      0.0000000000   0.0000000000
O   8.0 1.1338355926       0.0000000000   0.0000000000

      INTERNUCLEAR DISTANCES (ANGS.)
      ------------------------------
              O           O

1 O         0.0000000 1.2000000 *
2 O         1.2000000 * 0.0000000

* ... LESS THAN 3.000

  ATOMIC BASIS SET
                                                                96