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Re: Problem with Hessian and TDDFT calculations..

Thomas Pijper
thomaspijper@hotmail.com


Dear Siddheshwar,

> I ran HEssian calculations on my sample first. I
> got NO imaginary frequencies. But I could not find
> "Equilibrium geometry located" text anywhere.

This is because you specified RUNTYP=HESSIAN. This performs a Hessian calculation. The message "Equilibrium geometry located" appears only with a completed geometry optimization (RUNTYP=OPTIMIZE or SADPOINT). Your geometry does correspond to a minimum on the PES.


> 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... ****


Most likely you made an error in the $DATA group of the TDDFT calculation input. It could for example be that you specified a point group other than C1, but specified coordinates corresponding to the C1 geometry, thus causing some atoms to be specified twice. If you would like me to take a closer look at the problem, feel free to post the input file for your TDDFT calculation.


Kind regards,
Thom





On Mon Mar 3 '14 11:21am, Siddheshwar Chopra wrote
--------------------------------------------------
>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,


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