Применение неэмпирических и полуэмпирических методов в квантово-химических расчетах. Кобзев Г.И. - 138 стр.

CPU    TIME: STEP = 0.01 , TOTAL =     0.6 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP =    0.01 , TOTAL =    0.5 SECONDS ( 0.0
MIN)
CPU UTILIZATION: STEP = 123.44%, TOTAL = 103.90%

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ENERGY MATRIX CALCULATION WRITTEN BY
B.R.BROOKS,W.D.LAIDIG,P.SAXE
------------------------- ---------------------------------------

COMPUTING THE HAMILTONIAN FOR THE                            45 CSF-S...

     1452 IS THE TOTAL NUMBER OF GENERATED LOOPS
     1452 WERE CREATED BY THE LOOP-DRIVEN ALGORITHM
       0 WERE CREATED IMPLICITLY

       444 IS THE TOTAL NUMBER OF PROCESSED LOOPS
       269 DIAGONAL LOOPS ARE STORED ON WORK15 IN 1
BUFFERS OF 7500 ELEMENTS.
       175 OFF DIAGONAL LOOPS ARE STORED ON WORK16 IN 1
BUFFERS OF 7500 ELEMENTS.
...... END OF ENERGY MATRIX CALCULATION ......

CPU    TIME: STEP = 0.00 , TOTAL =     0.6 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP =    0.01 , TOTAL =    0.5 SECONDS ( 0.0
MIN)
CPU UTILIZATION: STEP = 0.00%, TOTAL = 102.83%

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   DAVIDSON METHOD CI-MATRIX DIAGONALIZATION
          WRITTEN BY STEVE ELBERT
   -----------------------------------------
NUMBER OF STATES REQUESTED = 2
MAX. NUMB. OF EXPAN. VEC = 30
MAX. NUMB. IMPROVED STATES = 2
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    =   21348
ENERGY MATRIX BUFFER SIZE =   7500

THE 12 LOWEST DIAGONAL ELEMENTS OF THE HAMILTONIAN ARE
 -149.5438328 (CSF 16) -149.5198780 (CSF 1) -149.5198780 (CSF 36)
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