Firefly and PC GAMESS-related discussion club


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


Options for SPLINE and CONFIT in the case of ORDER=4 for optimizing conical intersections

GrEv
grevgen13@gmail.com

Hello,

I wonder what would be good/optimal settings in $NUMGRD if ORDER=4 is used for searching for conical intersections at the XMCQDPT2 level. I mean:

$NUMGRD ORDER=4 SPLINE=? CONFIT=?

Would this be reasonable:

$NUMGRD ORDER=4 SPLINE=4 CONFIT=1

which I took from an example in the manual where however ORDER=6 was used. I can't afford ORDER=6 and ORDER=2 doesn't seem to work good.

Best regards,
Evgeniy

[ Previous ] [ Next ] [ Index ]           Sat Oct 29 '16 8:48pm
[ Reply ] [ Edit ] [ Delete ]           This message read 569 times