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Geometry optimization of First Excited state.....
Siddheshwar Chopra
sidhusai@gmail.com
Dear Sir,
I went through the forum regarding this but couldn't get my answer exactly. I am running TDDFT calculations on the ground state configuration. Steps were:
1) Copied the lowest energy config. coordinates to TDDFT i/p file.
2) Using RUNTYP=optimize and CITYP=TDDFT in $CONTRL, to optimize for the first excited state only.
Am I performing it in the correct manner? Will I get "Equilibrium geometry located" and the coordinates of Lowest first excited state? Will the same run give me UV-Vis. spectra too?
I wish to know how similar is this optimization to the Hessian run, say in terms of the memory and CPU time requirement? How to speed up these calcs?
And secondly, I read on the forum about CIS.. But do I need that here?Regards,
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Tue Apr 1 '14 12:06pm
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