Firefly and PC GAMESS-related discussion club


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



Optimization of conical intersection with penalty function method: how to control the gap?

GrEv
grevgen13@gmail.com


Hello,

I am doing optimization of the minimum energy conical intersection using the penalty function method, with the following input (from the manual, p. 176) :

$MCAVER TARGET=MIXED PENLTY=2 XGRAD=.F. $END
$STATPT OPTTOL=0.00005 NSTEP=500 method=qa trmax=0.05 dxmax=0.05
HSSEND=.f. $END
$NUMGRD ORDER=2 DELTA=0.01 ISTATE=1 JSTATE=2 NGRADS=2 PRAXES=1 $END

Using this input I found a conical intersection (CoIn), with the final gap between the states of 0.003. I'd like however to have a smaller gap, let's say 0.0001. How this could be done. I've tried to use the SHIFT option in $MCAVER, setting SHIFT=0.0001. It however didn't do the job. I got a CoIn with almost the same gap as before.
Many thanks!

Evgeniy


[ Previous ] [ Next ] [ Index ]           Sat Oct 22 '16 11:50am
[ Reply ] [ Edit ] [ Delete ]           This message read 269 times