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虫号: 1188932
注册: 2011-01-13
专业: 原子和分子物理

[求助] Molpro so 计算问题，求帮助

各位大侠，小弟用Molpro计算碰到下面的问题，比较棘手，请求高手给小弟指点迷津，不胜感激!

error in 1-elec all internal so
75.5762238772574       75.3380412911732
!MRCI LS_I-I(FC) tra <1.2|LSZ|1.3> -0.002216204298i au =  -486.400619841942i cm-1
!MRCI LS_I-I(FV) tra <1.2|LSZ|1.3> -0.002215000954i au =  -486.136516251158i cm-1
error in 1-elec all internal so
124.556363926951       124.079875770798
!MRCI LS_I-I(FC) tra <2.2|LSZ|1.3> -0.003667157011i au =  -804.847930691236i cm-1
!MRCI LS_I-I(FV) tra <2.2|LSZ|1.3> -0.003659753969i au =  -803.223150675366i cm-1
error in 1-elec all internal so
20.1121996030550       20.8374950321573
!MRCI LS_I-I(FC) tra <1.2|LSZ|2.3> -0.000612569639i au =  -134.443495372961i cm-1
!MRCI LS_I-I(FV) tra <1.2|LSZ|2.3> -0.000612227634i au =  -134.368433898343i cm-1
error in 1-elec all internal so
32.3772477689203       33.9185893380543
!MRCI LS_I-I(FC) tra <2.2|LSZ|2.3> -0.001001798617i au =  -219.869381396289i cm-1
!MRCI LS_I-I(FV) tra <2.2|LSZ|2.3> -0.000999751059i au =  -219.419994438897i cm-1
!MRCI LS_I-I(TOT) tr <1.2|LSZ|1.3> -0.002222072600i au =  -487.688563103422i cm-1
!MRCI LS_I-I(TOT) tr <2.2|LSZ|1.3> -0.003673093254i au =  -806.150785396418i cm-1
!MRCI LS_I-I(TOT) tr <1.2|LSZ|2.3> -0.000590444838i au =  -129.587662830081i cm-1
!MRCI LS_I-I(TOT) tr <2.2|LSZ|2.3> -0.000954548538i au =  -209.499187880994i cm-1

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