Применение неэмпирических и полуэмпирических методов в квантово-химических расчетах. Кобзев Г.И. - 128 стр.

       ----------------------
       MCSCF INPUT PARAMETERS
       ----------------------
CONVERGER SELECTION: FOCAS = F SOSCF = T FULLNR = F QUD = F
SECULAR EQUATION METHOD CISTEP = GUGA
--- GENERAL INPUT OPTIONS:
MAXIT = 200 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
   ------------------------------------------
   THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1
   ------------------------------------------

 DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
A = 28

..... DONE SETTING UP THE RUN .....

CPU    TIME: STEP = 0.08 , TOTAL =     0.1 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP =    0.08 , TOTAL =    0.1 SECONDS ( 0.0
MIN)
CPU UTILIZATION: STEP = 100.28%, TOTAL = 137.87%

- расчет констант СОВ

   -----------------------------
   SPIN-ORBIT COUPLING CONSTANTS
   ----------------------------- -----------------------------
   SPIN-ORBIT COUPLING CONSTANTS
   VERSION OF 1996.01.31 (SHIRO)
 -----------------------------

   NFZC =    4
   NUMVEC=       1
   NUMCI =     2
   NOCC =    10
   IROOTS= 1 2
   NSTATE= 1 2

- эффективный ядерный заряд на атомах

EFFECTIVE NUCLEAR CHARGES ARE
  1 5.600 2 5.600
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