[molpro-user] How to generate CCSD level wfn file?
Hao, Hongxia
hongxia_hao at brown.edu
Tue Apr 18 23:26:50 CEST 2017
How could I generate CCSD level wfn file? Or how could I have the CCSD
level wfn stored in the Molden file. I mean the final wfn after we
finishing the CCSD energy calculation. I wrote:
ccsd
put, molden, h20.molden
But when I checked the molden file. I realized it contains the Hartree Fork
wfn only, with single molecular orbital information.
Thank you very much if you could lend me a hand!
Sincerely
Laura
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