Применение неэмпирических и полуэмпирических методов в квантово-химических расчетах. Кобзев Г.И. - 133 стр.

       612 DIAGONAL LOOPS ARE STORED ON WORK15 IN 1
BUFFERS OF 7500 ELEMENTS.
       812 OFF DIAGONAL LOOPS ARE STORED ON WORK16 IN 1
BUFFERS OF 7500 ELEMENTS.
...... END OF ENERGY MATRIX CALCULATION ......

CPU    TIME: STEP = 0.01 , TOTAL =     0.5 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP =    0.01 , TOTAL =    0.4 SECONDS ( 0.0
MIN)
CPU UTILIZATION: STEP = 84.42%, TOTAL = 103.69%

- используется метод Дэвидсона при диагонализации матрицы КВ
      -----------------------------------------
      DAVIDSON METHOD CI-MATRIX DIAGONALIZATION
             WRITTEN BY STEVE ELBERT
      -----------------------------------------
 NUMBER OF STATES REQUESTED = 1
 MAX. NUMB. OF EXPAN. VEC = 30
 MAX. NUMB. IMPROVED STATES = 1
 MAX. NUMB. OF ITERATIONS = 200
 CONVERGENCE CRITERION                     = 1.0E-05

CHOOSING TO SOLVE SECULAR EQUATION IN MEMORY
NUMBER OF WORDS AVAILABLE = 7085746
NUMBER OF WORDS USED    =   32973
ENERGY MATRIX BUFFER SIZE =   7500

THE 12 LOWEST DIAGONAL ELEMENTS OF THE HAMILTONIAN ARE
 -149.5438328 (CSF 14) -149.5198780 (CSF 13) -149.5198780 (CSF 15)
 -149.2595501 (CSF 12) -149.2595501 (CSF 11) -149.1589940 (CSF 9)
 -149.1589940 (CSF 4) -149.0699598 (CSF 5) -149.0699598 (CSF 8)
 -149.0660143 (CSF 55) -149.0660143 (CSF 54) -148.9634409 (CSF 3)

- информация об итерационной процедуре, позволяющая судить о
сходимости
 ITER. NO.JUST IMPROVED ENERGY AND STATE
  0 30(MAX.TOL.STATE) -149.605166417 1
  1 1 0.06522060 1 -149.611068603 1
  2 1 0.01919249 1 -149.611307043 1
  3 1 0.00512613 1 -149.611330498 1
  4 1 0.00571531 1 -149.611335601 1
  5 1 0.00606385 1 -149.611345570 1
  6 1 0.00186952 1 -149.611347143 1
  7 1 0.00053407 1 -149.611347454 1
  8 1 0.00003847 1 -149.611347457 1
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