Применение неэмпирических и полуэмпирических методов в квантово-химических расчетах. Кобзев Г.И. - 100 стр.

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...... END OF ONE-ELECTRON INTEGRALS ......

CPU    TIME: STEP = 0.01 , TOTAL =     0.1 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP =    0.01 , TOTAL =    0.0 SECONDS ( 0.0
MIN)
CPU UTILIZATION: STEP = 188.26%, TOTAL = 240.46%

    -------------
    GUESS OPTIONS
    -------------
    GUESS =HUCKEL       NORB =      0   NORDER=      0
    MIX =         F PRTMO =    F     SYMDEN=  F
    TOLZ = 1.0E-08    TOLE = 1.0E-05

INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE.
HUCKEL GUESS REQUIRES 6244 WORDS.

SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. ALPHA SET(S).
  9 ORBITALS ARE OCCUPIED ( 2 CORE ORBITALS).
  3=A    4=A   5=A    6=A    7=A    8=A    9=A
 10=A    11=A   12=A   13=A    14=A   15=A    16=A
 17=A    18=A   19=A

SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BETA SET(S).
    7 ORBITALS ARE OCCUPIED ( 2 CORE ORBITALS).
    3=A     4=A     5=A    6=A   7=A     8=A      9=A
   10=A     11=A    12=A    13=A   14=A      15=A   16=A
   17=A
...... END OF INITIAL ORBITAL SELECTION ......

CPU    TIME: STEP = 0.01 , TOTAL =     0.1 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP =    0.02 , TOTAL =    0.1 SECONDS ( 0.0
MIN)
CPU UTILIZATION: STEP = 62.46%, TOTAL = 190.98%

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    2 ELECTRON INTEGRALS
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THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX
FORM.
STORING 4998 INTEGRALS/RECORD ON DISK, USING 12
BYTES/INTEGRAL.


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