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Re^2: Is it possible to print out MCSCF orbitals at the end of geometry optimization


Dear Thom,

Thanks for your reply. In my case there are only population analysis printed out at the end of geometry optimization. Actually, I though that the problem/inconvenience can relate to that I do a SA-MCSCF geometry optimization (state-averaging over 2 states) rather than a state-specific one. Can this be the reason?

Best regards,

On Mon Aug 29 '16 9:36pm, Thomas Pijper wrote
>Dear Evgeniy,

>If I recall correctly MCSCF orbitals are always printed at the end of a successful geometry search, provided you set NPRT=0 in $STATPT. Note that '0' is the default value of this option, so not specifying any value for NPRT should already cause MCSCF orbitals to be printed.
>Kind regards,
>On Mon Aug 29 '16 5:06pm, GrEv wrote

>>I would like to print out MCSCF orbitals at the end of MCSCF geometry optimization run. Any point how to do that will be greatly appreciated.

>>Best regards,

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