Firefly and PC GAMESS-related discussion club

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

Re^3: ISC error:Fatal error in DETDM2, error code = -3

Alex Granovsky

Dear Antonio,

without multiw option, you can only average over two roots during ISC/CI search.  
With multiw option, you can average over arbitrary number of roots.

So the answer is yes, you can proceed with this option and wstate(1)=1,1,1,1

All the best,
Alex Granovsky

On Fri Aug 1 '14 6:14pm, Antonio Carlos Borin wrote
>Thanks for the reply.

>If I use multiw=.t. in $mcaver, with wstate(1)=1,1,1,1 it works too ($mcaver jstate=4 conic=2 target=pure multiw=.t. $end)

>Can I proceed with this option, or is it mandatory to use wstate(1)=0,0,1,1; that is, average over 2 states only?


[ Previous ] [ Next ] [ Index ]           Fri Aug 1 '14 6:45pm
[ Reply ] [ Edit ] [ Delete ]           This message read 614 times