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Re: How to output info on CSF decomposition of the states during SA-MCSCF geometry optimization

Alex Granovsky
gran@classic.chem.msu.su


Hello,

see $mcscf group/npflg keyword

Regards,
Alex Granovsky


On Mon Dec 7 '15 12:39pm, GrEv wrote
------------------------------------
>Dear All,

>I wonder how one can make Firefly output information on CSF decomposition of the states  at each point of SA-MCSCF geometry optimization (i.e. the same info as at a single point calculation)? Thanx!

>Best wishes,
>Evgeniy


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