Firefly and PC GAMESS-related discussion club


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


Problem with Hessian and TDDFT calculations..

Siddheshwar Chopra
sidhusai@gmail.com

Dear Sir,
I ran HEssian calculations on my sample first. I got NO imaginary frequencies. But I could not find "Equilibrium geometry located" text anywhere. Now thinking that it is a global minimum, I run TDDFT calcs. But in that I am getting this error now:

 * ... LESS THAN  3.000

**** THERE ARE ATOMS LESS THAN   0.100 APART, QUITTING... ****

What is wrong here? What should I do next to rectify this. If the sample was not in global minima, then how come there were no imaginary freqs?

Regards,

This message contains the 4443 kb attachment
[ hessianrun.out ] Hessian calc output

[ Previous ] [ Next ] [ Index ]           Mon Mar 3 '14 11:21am
[ Reply ] [ Edit ] [ Delete ]           This message read 829 times