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

GrEv
grevgen13@gmail.com


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,
Evgeniy

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,
>Thom
>
>
>
>On Mon Aug 29 '16 5:06pm, GrEv wrote
>------------------------------------
>>Hello,

>>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,
>>Evgeniy


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