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Çë¸ßÊÖÖ¸½Ì£¨²»ÓÃCASPT2À´Åжϣ©ÈçºÎ¿´casscf¼ÆËã½»²æµã²úÉúlogÎļþµÄ¶Ô½Ç¾ØÕó£¬ÔõôÅжÏÊÇÄÄÁ½¸ö̬µÄ½»²æ£¿£¿£¿£¿ ÊäÈë¹Ø¼ü´ÊÈçÏ£º # CAS(4,4,NRoot=3,stateaverage)/6-31G* Opt=(conical, maxstep=5) geom=c heck guess=read scfcyc=500 scfcon=5 logÎļþµÄ¶Ô½Ç¾ØÕóÊä³öÈçÏ£º Final one electron symbolic density matrix: 1 2 3 4 1 0.100087D+01 2 -0.848761D-01 0.193819D+01 3 0.138008D-10 0.696752D-09 0.100000D+01 4 -0.447023D-01 -0.216010D+00 0.430217D-08 0.609373D-01 Density Matrix for State 1 1 2 3 4 1 0.199438D+01 2 0.222390D-01 0.194719D+01 3 0.207941D-11 -0.722153D-12 0.843745D-03 4 -0.853583D-01 -0.189162D+00 0.360954D-14 0.575850D-01 Density Matrix for State 2 1 2 3 4 1 0.100358D+01 2 0.846269D-01 0.198279D+01 3 -0.126476D-10 -0.696774D-09 0.149015D-03 4 0.453545D-01 0.215629D+00 -0.430210D-08 0.101348D+01 Final State Averaged Density Matrix 1 2 3 4 1 0.100223D+01 2 -0.124616D-03 0.196049D+01 3 0.576600D-12 -0.110838D-13 0.500075D+00 4 0.326110D-03 -0.190107D-03 0.330520D-13 0.537210D+00 fchkÎļþÔÚ¸½¼þÖС£Çë´ó¼Ò°ïæ¿´¿´¡£¸Ð¼¤²»¾¡¡£ |
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