Firefly and PC GAMESS-related discussion club

Learn how to ask questions correctly  
We are NATO-free zone

Re: Optimize degenerate states in state-av. MCSCF: GEO-OK no longer supported?

Alex Granovsky

Dear Bernhard,

the correct keyword name is WTSOK. It is a logical variable and
should be specified in either $DET group (for CISTEP=ALDET)
or in $GUGDM2 group (for CISTEP=GUGA).  

The GEO-OK option has not been ever existing.

Kind regards,
Alex Granovsky

On Sun Feb 19 '17 9:51am, Bernhard Dick wrote
>I used to optimize degenerate states with state-averaged MCSCF setting GEO-OK=.T. in the $GUGDIA group. This seems no longer supported in firefly820. Is there another way?
>best regards, Bernhard

[ Previous ] [ Next ] [ Index ]           Mon Feb 20 '17 5:08pm
[ Reply ] [ Edit ] [ Delete ]           This message read 441 times