Применение неэмпирических и полуэмпирических методов в квантово-химических расчетах. Кобзев Г.И. - 107 стр.

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ОГУ | Оренбург

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107
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properties for the ROHF density
-------------------------------
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -261.6804500157
TWO ELECTRON ENERGY = 83.8659213955
NUCLEAR REPULSION ENERGY = 28.2227866261
------------------
TOTAL ENERGY = -149.5917419940
ELECTRON-ELECTRON POTENTIAL ENERGY = 83.8659213955
NUCLEUS-ELECTRON POTENTIAL ENERGY = -411.2956862420
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 28.2227866261
------------------
TOTAL POTENTIAL ENERGY = -299.2069782203
TOTAL KINETIC ENERGY = 149.6152362263
VIRIAL RATIO (V/T) = 1.9998429690
...... PI ENERGY ANALYSIS ......
ENERGY ANALYSIS:
FOCK ENERGY= -93.9486085555
BARE H ENERGY= -261.6804500157
ELECTRONIC ENERGY = -177.8145292856
KINETIC ENERGY= 149.6152362263
N-N REPULSION= 28.2227866261
TOTAL ENERGY= -149.5917426594
SIGMA PART(1+2)= -146.9475892461
(K,V1,2)= 134.6721495781 -338.5780734728 56.9583346486
PI PART(1+2)= -30.8669400394
(K,V1,2)= 14.9430866482 -72.7176127691 26.9075860815
SIGMA SKELETON, ERROR= -118.7248026200 0.0000000000
MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
...... END OF PI ENERGY ANALYSIS ......
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MULLIKEN AND LOWDIN POPULATION ANALYSES
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MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 
               -------------------------------
               properties for the ROHF density
               -------------------------------
    -----------------
    ENERGY COMPONENTS
    -----------------

    WAVEFUNCTION NORMALIZATION =                 1.0000000000

       ONE ELECTRON ENERGY = -261.6804500157
       TWO ELECTRON ENERGY = 83.8659213955
     NUCLEAR REPULSION ENERGY = 28.2227866261
                ------------------
          TOTAL ENERGY = -149.5917419940

ELECTRON-ELECTRON POTENTIAL ENERGY = 83.8659213955
NUCLEUS-ELECTRON POTENTIAL ENERGY = -411.2956862420
 NUCLEUS-NUCLEUS POTENTIAL ENERGY =             28.2227866261
                ------------------
     TOTAL POTENTIAL ENERGY = -299.2069782203
      TOTAL KINETIC ENERGY = 149.6152362263
       VIRIAL RATIO (V/T) =        1.9998429690

...... PI ENERGY ANALYSIS ......

ENERGY ANALYSIS:
         FOCK ENERGY= -93.9486085555
        BARE H ENERGY= -261.6804500157
    ELECTRONIC ENERGY = -177.8145292856
       KINETIC ENERGY= 149.6152362263
        N-N REPULSION= 28.2227866261
         TOTAL ENERGY= -149.5917426594
       SIGMA PART(1+2)= -146.9475892461
           (K,V1,2)= 134.6721495781 -338.5780734728 56.9583346486
         PI PART(1+2)= -30.8669400394
           (K,V1,2)= 14.9430866482 -72.7176127691 26.9075860815
 SIGMA SKELETON, ERROR= -118.7248026200 0.0000000000
          MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
...... END OF PI ENERGY ANALYSIS ......

    ---------------------------------------
    MULLIKEN AND LOWDIN POPULATION ANALYSES
    ---------------------------------------

  MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL
                                                                    107

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