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注册: 2011-06-24
性别: MM
专业: 理论和计算化学

[求助] mp4方法中结果的取值问题

用MP4方法时结果取哪个值，用CCSD(T)计算单点能时结果中取那个MP4值：
MP4方法;
#p MP4/6-31+G(d) Test
结果：
Test job not archived.
1\1\GINC-COMPUTE-0-5\SP\RMP4SDTQ-FC\6-31+G(d)\C1F2S1\ZHANGWQ\25-Jul-20
08\0\\#p MP4/6-31+G(d) Geom=AllCheck Guess=Read scfcyc=300 Test\\mp2\\
0,1\C,0,-4.1301340025,0.3114515989,0.\S,0,-3.3307917481,1.6964906345,0
.\F,0,-5.4411850368,0.1642669513,0.\F,0,-3.6016676917,-0.8973666229,0.
\\Version=EM64L-G09RevB.01\State=1-A1\HF=-634.2315585\MP2=-634.8360072
\MP3=-634.8361108\MP4D=-634.8490504\MP4DQ=-634.8396005\MP4SDQ=-634.851
5041\MP4SDTQ=-634.8764626\RMSD=6.129e-09\PG=C02V [C2(C1S1),SGV(F2)]\\@
CCSD(T)方法：
#p CCSD(T)/6-31G(d) Geom=AllCheck Guess=Read scfcyc=300 Test
结果：
Test job not archived.
1\1\GINC-COMPUTE-0-5\SP\RCCSD(T)-FC\6-31G(d)\C1F2S1\ZHANGWQ\25-Jul-200
8\0\\#p CCSD(T)/6-31G(d) Geom=AllCheck Guess=Read scfcyc=300 Test\\mp2
\\0,1\C,0,-4.1301340025,0.3114515989,0.\S,0,-3.3307917481,1.6964906345
,0.\F,0,-5.4411850368,0.1642669513,0.\F,0,-3.6016676917,-0.8973666229,
0.\\Version=EM64L-G09RevB.01\State=1-A1\HF=-634.2214735\MP2=-634.81358
56\MP3=-634.8158448\MP4D=-634.8280773\MP4DQ=-634.8189738\MP4SDQ=-634.8
294992\CCSD=-634.826023\CCSD(T)=-634.8460267\RMSD=9.548e-09\PG=C02V [C
2(C1S1),SGV(F2)]\\@

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