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¦¤E(mp2)=¦¤E(scf,r)+¦¤E(corr,2)    (1)

(1)ʽÖУ¬¶þ½×µç×ÓÏà¹ØÐ£ÕýÄܦ¤E(corr,2)¿ÉÒÔ±íʾΪ
¦¤E(corr,2)=¦¤E(disp,2)+¦¤E(corr,intra,2)    (2)
ÆäÖЦ¤E(disp,2)´ú±íɫɢÏ¦¤E(corr,intra,2)´ú±í·Ö×Ó¼äÏ໥×÷ÓÃÏî

(1)ʽÖУ¬SCFÏ໥×÷ÓÃÄܦ¤E(scf,r)¿ÉÒÔ±»Ï¸·ÖΪËÄÏî
¦¤E(scf,r)
=¦¤E(r,del)+¦¤E(ex,1)+¦¤E(el,1)
=¦¤E(r,del)+¦¤E(ex,1)+¦¤E(el,mtp,1)+¦¤E(el,pen,1)    (3)

(3)ʽÖЦ¤E(r,del)¡¢¦¤E(ex,1)ºÍ¦¤E(el,1)·Ö±ð±íʾµç×ÓÀëÓòÏî¡¢Pauliµç×Ó½»»»ÏîºÍµç×ÓÏ໥×÷ÓÃÏî¡£

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¦¤E(mp2)=¦¤E(disp,2)+¦¤E(corr,intra,2)+¦¤E(r,del)+¦¤E(ex,1)+¦¤E(el,mtp,1)+¦¤E(el,pen,1)    (4)

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[ Last edited by yjcmwgk on 2010-6-16 at 21:12 ]
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Originally posted by yjcmwgk at 2010-04-30 19:12:13:

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