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金虫 (初入文坛)

应助: 0 (幼儿园)
金币: 1129.5
帖子: 22
在线: 164.2小时
虫号: 3869088
注册: 2015-05-14
专业: 化学信息学

[求助] MP2结果异常

1，4-二氧6环，MP2做正离子的单点能，结果MP2能量降低100多原子单位。
请教一下是什么问题？

(Enter /opt/software/g09/l9999.exe)
1\1\GINC-CU23\SP\UMP2-FC\6-311+G(d,p)\C4H8O2(1+,2)\\28-May-2018\
0\\#p mp2/6-311+g(d,p)\\Title Card Required\\1,2\C,0,1.399779,0.000046
,-0.225186\C,0,0.623831,1.23763,0.212373\C,0,-1.33482,-0.000051,0.1789
83\C,0,0.623919,-1.237589,0.212377\H,0,0.604877,1.304713,1.312333\H,0,
1.055971,2.156859,-0.186699\H,0,1.489469,0.000049,-1.315466\H,0,2.4047
38,0.00009,0.212277\H,0,-1.338281,-0.000047,1.284242\H,0,-2.348673,-0.
000082,-0.217651\H,0,0.604962,-1.304682,1.312335\H,0,1.056105,-2.15679
,-0.186705\O,0,-0.71288,1.173227,-0.28037\O,0,-0.712798,-1.173268,-0.2
80374\\Version=ES64L-G09RevD.01\State=2-A\HF=-305.5362184\MP2=-441.876
4175\PUHF=-305.5495274\PMP2-0=-441.8839109\S2=0.797285\S2-1=0.755408\S
2A=0.751062\RMSD=7.439e-09\PG=C01 [X(C4H8O2)]\\@

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