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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


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