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{multi;occ,9,2;closed,2;pspace,2d0;config,csf;
wf,15,1,1;state,6;
maxiter,35,600;
natorb,2140.2;}
ecas1=energy(1)
ecas2=energy(2)
ecas3=energy(3)
ecas4=energy(4)
ecas5=energy(5)
ecas6=energy(6)

{mrci;occ,9,2;closed,2;wf,15,1,1;state,4;maxiter,400,1200;}
......
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********************************************************************************************************************
SETTING ECAS1          =      -109.62135417  HARTREE
SETTING ECAS2          =      -109.37561668  HARTREE
SETTING ECAS3          =      -109.33520972  HARTREE
SETTING ECAS4          =      -109.31983119  HARTREE
SETTING ECAS5          =      -109.28870659  HARTREE
SETTING ECAS6          =      -109.25822546  HARTREE

1PROGRAM * CI (Multireference internally contracted CI)     Authors: H.-J. Werner, P.J. Knowles, 1987
......
Reference wavefunction optimized for reference space (refopt=1)

State     Reference Energy
   1        -109.62135417
   2        -109.37561668
   3        -109.31983119
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sevenci5460

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4Â¥: Originally posted by beefly at 2014-02-28 15:43:28
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sevenci5460

½ð³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
2Â¥: Originally posted by beefly at 2014-02-27 20:59:20
Äã²»ÊÇдÁËstate,4;Âð£¿Ôõô»áÖ»ÓÐ3¸ö̬£¿

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sevenci5460: ½ð±Ò+10, ¡ï¡ï¡ï¡ï¡ï×î¼Ñ´ð°¸ 2014-02-28 20:46:17
gmy1990: ½ð±Ò+2 2014-03-04 05:55:47
{ci;....
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4Â¥2014-02-28 15:43:28
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