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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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