Firefly and PC GAMESS-related discussion club

 
Learn how to ask questions correctly  
 
 

 

guilherme
guycanella@gmail.com

I have a problem with the calculate of the hessian. I cannot achieve the correct conformation of my transition state. The calculate ends "normally" but it shows the message:

THIS IS NOT A STATIONARY POINT ON THE MOLECULAR PES *
*     THE VIBRATIONAL ANALYSIS IS NOT VALID !!!

and in the result I had to find just one negative frequency but in this case found 2 negative frequencies.  


My input is:

$contrl runtyp=hessian coord=zmt nzvar=  39 $end
$basis  gbasis=N311 ngauss=6 ndfunc=1 npfunc=1 nffunc=1 $end
$contrl icut=11 itol=30 maxit=5000 $end
$statpt hssend=.t. nstep=1000 dxmax=0.1 trupd=.f. $end
$data

I've already tried to freeze the important bonds but didn't work too.

Please guys, does someone have an idea?