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#1 Re: Multiwfn and wavefunction analysis » Using MOs/NOs in Gaussian checkpoint as initial guess for Molpro » 2022-03-06 14:03:01

alpetto

Dear Tian,
OK, thanks.
Best,
Alessandro

#2 Multiwfn and wavefunction analysis » Using MOs/NOs in Gaussian checkpoint as initial guess for Molpro » 2022-03-04 11:15:19

alpetto
Replies: 3

Hello,
I used your excellent script to convert MOs/NOs in a Gaussian checkpoint into a ORCA gbw file.

Is there a way to convert the MOs/NOs in a Gaussian checkpoint file into a file that can be read as initial guess by Molpro?

Thank you
Best Regards,
Alessandro

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