## Firefly and PC GAMESS-related discussion club

Learn how to ask questions correctly

** 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 |

Tue Mar 4 '14 10:07am

This message read **568** times