Firefly and PC GAMESS-related discussion club

 
Learn how to ask questions correctly  
 
 

 

Alex Granovsky
gran@classic.chem.msu.su

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?

>Best
>Antonio