Siddheshwar Chopra
sidhusai@gmail.com
Regards,
On Mon Mar 3 '14 5:51pm, Thomas Pijper wrote
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>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.
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>> 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... ****
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>
>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
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>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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