Firefly and PC GAMESS-related discussion club


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



Re^2: Problem with Hessian and TDDFT calculations..

Siddheshwar Chopra
sidhusai@gmail.com


Dear Sir,
Thank you for pointing out this silly mistake of mine. I will note this down now. As for the TDDFT calculations please find attached the i/p file. I have used the lowest energy state coordinates for the same. Please have a look at it.

Regards,

On Mon Mar 3 '14 5:51pm, Thomas Pijper wrote
--------------------------------------------
>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,

This message contains the 5 kb attachment
[ UVin.inp ] I/P file


[ Previous ] [ Next ] [ Index ]           Tue Mar 4 '14 10:07am
[ Reply ] [ Edit ] [ Delete ]           This message read 464 times