Firefly and PC GAMESS-related discussion club

Learn how to ask questions correctly

Alex Granovsky
gran@classic.chem.msu.su

I'm afraid, you do need to read the paper on Hilderbrandt-style internals (R.L. Hilderbrandt, J.Chem.Phys. 51, 1654 (1969)).
It is difficult to understand HINT input without reading this.

Firefly allows up to 100 HINT coordinates to be optimized
with runtyp=trudge. However, this optimization is indeed
slow and is not too stable. Firefly version 8.0.0 (presumably
to be released coming Autumn) will incorporate numerical gradients
for all supported types of energy calculations, thus allowing use
of standard routines for numerical optimization.

Regards,
Alex Granovsky


On Mon May 10 '10 6:47pm, Veinardi Suendo wrote
-----------------------------------------------
>Dear Colleagues,

>I am calculating absorption spectra for several organic dyes using both CIS dan TDDFT. In the next steps, I would like to calculate the emission spectra that I believe I have to calculate from the relaxed structure of the excited states. I found the solution for CIS in some previous discussions, but not for TDDFT, where I have to use the TRUDGE runtype. I had tried to read the manual but I found it is not so practical. Is there anybody who could help me with some examples of TRUDGE runtype for excited state geometry optimization. Thank you very much in advance.

>Best regards,

>Veinardi Suendo