Применение неэмпирических и полуэмпирических методов в квантово-химических расчетах. Кобзев Г.И. - 141 стр.

WALL CLOCK TIME: STEP =   0.03 , TOTAL =          0.6 SECONDS ( 0.0
MIN)
CPU UTILIZATION: STEP = 109.89%, TOTAL =         103.33%

     -----------------------------
     SPIN-ORBIT COUPLING CONSTANTS
      VERSION OF JUNE 1996 (SHIRO)
     -----------------------------

  355659 WORDS OF MEMORY ARE REQUIRED

Расчет диагональных элементов оператора Нso для первого состояния
>>> SKIP CALCULATING THE DIAGONAL BLOCK OF HSO, BECAUSE
OF NSTATE=1.
   MULTIPLICITY AND IROOTS= 1 1 1

CPU    TIME: STEP = 0.01 , TOTAL =     0.6 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP =    0.01 , TOTAL =    0.6 SECONDS ( 0.0
MIN)
CPU UTILIZATION: STEP = 151.33%, TOTAL = 103.88%

DRT NO. 1, STATE NO. 1 : ENERGY =     -149.6113474570
DRT NO. 2, STATE NO. 1 : ENERGY =     -149.6078737872

DRT NO. 1, STATE NO. 1 : ENERGY =     -149.6113474570
DRT NO. 2, STATE NO. 2 : ENERGY =     -149.6076850181

CPU    TIME: STEP = 0.02 , TOTAL =     0.6 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP =    0.02 , TOTAL =    0.6 SECONDS ( 0.0
MIN)
CPU UTILIZATION: STEP = 109.55%, TOTAL = 104.05%

DRT NO. 2, STATE NO. 1 : ENERGY =     -149.6078737872
DRT NO. 2, STATE NO. 2 : ENERGY =     -149.6076850181

CPU    TIME: STEP = 0.01 , TOTAL =     0.6 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP =    0.02 , TOTAL =    0.6 SECONDS ( 0.0
MIN)
CPU UTILIZATION: STEP = 60.15%, TOTAL = 102.86%

- Размер матрицы для матричных элементов оператора СОВ (HSO) = 3
 >>> DIMENSION OF HSO MATRIX = 3
   LARGEST NUMBER OF WALKS = 105

Старт диагонализации комплексной матрицы оператора (СОВ)
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