Применение неэмпирических и полуэмпирических методов в квантово-химических расчетах. Кобзев Г.И. - 125 стр.

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ОГУ | Оренбург

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125
* ... LESS THAN 3.000
- размер и свойства атомных базисов
ATOMIC BASIS SET
----------------
THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN
UNNORMALIZED
THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO
UNITY
SHELL TYPE PRIM EXPONENT CONTRACTION COEFFICIENTS
O
1 S 1 18050.000000 0.840163 ( 0.000757)
1 S 2 2660.000000 1.601303 ( 0.006066)
1 S 3 585.700000 2.781646 ( 0.032782)
1 S 4 160.900000 4.269726 ( 0.132609)
1 S 5 51.160000 5.410311 ( 0.396839)
1 S 6 17.900000 3.365171 ( 0.542572)
2 S 7 17.900000 1.628030 ( 0.262490)
2 S 8 6.639000 2.269241 ( 0.769828)
3 S 9 2.077000 1.233069 ( 1.000000)
4 S 10 0.773600 0.587892 ( 1.000000)
5 S 11 0.255800 0.256351 ( 1.000000)
6 P 12 49.830000 3.086979 ( 0.016358)
6 P 13 11.490000 3.209947 ( 0.106453)
6 P 14 3.609000 2.476707 ( 0.349302)
6 P 15 1.321000 1.326645 ( 0.657183)
7 P 16 0.482100 0.572613 ( 1.000000)
8 P 17 0.165100 0.150011 ( 1.000000)
O
9 S 18 18050.000000 0.840163 ( 0.000757)
9 S 19 2660.000000 1.601303 ( 0.006066)
9 S 20 585.700000 2.781646 ( 0.032782)
9 S 21 160.900000 4.269726 ( 0.132609) 
 * ... LESS THAN 3.000

- размер и свойства атомных базисов

  ATOMIC BASIS SET
  ----------------
THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN
UNNORMALIZED
THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO
UNITY

SHELL TYPE PRIM EXPONENT                 CONTRACTION COEFFICIENTS
O

 1   S   1 18050.000000 0.840163 ( 0.000757)
 1   S   2 2660.000000 1.601303 ( 0.006066)
 1   S   3 585.700000 2.781646 ( 0.032782)
 1   S   4 160.900000 4.269726 ( 0.132609)
 1   S   5 51.160000 5.410311 ( 0.396839)
 1   S   6 17.900000 3.365171 ( 0.542572)

 2 S 7        17.900000 1.628030 ( 0.262490)
 2 S 8        6.639000 2.269241 ( 0.769828)

 3 S 9        2.077000 1.233069 ( 1.000000)

 4 S 10        0.773600 0.587892 ( 1.000000)

 5 S 11        0.255800 0.256351 ( 1.000000)

 6   P   12   49.830000    3.086979 ( 0.016358)
 6   P   13   11.490000    3.209947 ( 0.106453)
 6   P   14   3.609000    2.476707 ( 0.349302)
 6   P   15   1.321000    1.326645 ( 0.657183)

 7 P 16        0.482100 0.572613 ( 1.000000)

 8 P 17        0.165100 0.150011 ( 1.000000)

O

 9   S   18 18050.000000 0.840163 ( 0.000757)
 9   S   19 2660.000000 1.601303 ( 0.006066)
 9   S   20 585.700000 2.781646 ( 0.032782)
 9   S   21 160.900000 4.269726 ( 0.132609)
                                                                    125

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