Firefly and PC GAMESS-related discussion club


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


Re^9: Problems with SA-MCSCF Geometry optimization

Alex Granovsky
gran@classic.chem.msu.su

Hello,

thy the build # 7797 which has been posted today.

Please note the following:

1. The default MCSCF's PCM model was redefined to be more variational
and consistent with the way how gradients are computed.

One can resort to the older model by setting

 $pcm imcpcm=0 $end

(the default is imcpcm=3. Setting imcpcm to 1 or 2 is not recommended)

2. Some nasty bugs in computation of required matrix elements were
found and fixed. This means that if one was using PCM with Firefly
v. 8.0.0 RC it is a good idea to redo calculations.

Kind regards,
Alex Granovsky

[ Previous ] [ Next ] [ Index ]           Sun Jun 23 '13 2:52am
[ Reply ] [ Edit ] [ Delete ]           This message read 888 times