[molpro-user] Some error in Conical Intersection Otimaization
chengg.ci at gmail.com
Wed Oct 31 02:53:43 GMT 2007
I am trying to optimize a conical intersection between s0 state and
t1state by use CONICAL card. However, I encounter a problem ! I know CADPAC
gradient program cannot work with generally contracted basis functions, but
I have done many jobs with CC-PVDZ basis and I donot wana change the basis.
How can I resolve this problem? I am appreciate your help!
This is my input file.
! $Revision: 2006.0 $
wf,38,1,0; !singlet state
wf,38,1,2; !triplet state
Thank you for any answers. Thank you very much!
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