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Problem with Hessian and TDDFT calculations..
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?
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[ hessianrun.out ] Hessian calc output
Mon Mar 3 '14 11:21am
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