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标题: CASPT2的能量取输出文件中的哪个呢？ [打印本页]

作者
Author: VICKTOR2015 时间: 2018-7-31 12:56
标题: CASPT2的能量取输出文件中的哪个呢？
A level shift of 0.20 is applied.
  ITER. STATE  ROOT    SQ.NORM    CORR.ENERGY TOTAL ENERGY ENERGY CHANGE    DEN1    VAR(S) VAR(P)    TIME
1    1    1    1.07137647 -0.01427529 -9770.14780419 -0.01427529 -1.05888643  0.71D-01  0.21D+00    5.91
2    1    1    1.29477524 -1.15507446 -9771.28860335 -1.14079917    0.00671951  0.16D-02  0.31D-03 10.29
3    1    1    1.30178165 -1.15988332 -9771.29341221 -0.00480886 -0.00136305  0.40D-04  0.12D-04 14.65
4    1    1    1.30272818 -1.16015237 -9771.29368126 -0.00026905    0.00014664  0.35D-05  0.21D-06 18.97
5    1    1    1.30284607 -1.16017984 -9771.29370873 -0.00002747 -0.00004357  0.18D-06  0.32D-07 23.29
6    1    1    1.30287234 -1.16018546 -9771.29371435 -0.00000562    0.00000418  0.20D-07  0.13D-08 27.73
7    1    1    1.30287927 -1.16018677 -9771.29371566 -0.00000131 -0.00000218  0.15D-08  0.20D-09 32.28
8    1    1    1.30288108 -1.16018720 -9771.29371609 -0.00000043    0.00000011  0.17D-09  0.13D-10 36.81
Energies without level shift correction:
8    1    1    1.30288108 -1.09961098 -9771.23313987
请问CASPT2的能量取-9771.29371609 还是-9771.23313987？

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