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Re: Printing out the energy of all states during SA-MCSCF geometry optimization

Alex Granovsky
gran@classic.chem.msu.su


Hello,

use

 $mcscf NPFLG(9)=1 $end

This will print states' energy and CSF/determinant expansion.

Kind regards,
Alex Granovsky



On Thu Feb 4 '16 9:35pm, GrEv wrote
-----------------------------------
>Hello,

>I wonder if it is possible to print out the energy of all states during a SA-MCSCF geometry optimization. For example, I am doing a SA2-MCSCF geometry optimization, i.e. two states are calculated with MCSCF with equal weights, optimizing geometry for the second state. How can I see the MCSCF energy for the first state? Would the "npflg" option work here? If yes, which value should one set up?

>Many Thanks!
>Evgeniy


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