[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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20170418/06fdfa36/attachment.html>


More information about the Molpro-user mailing list