I think the most popular method is TDDFT (TDDFT=EXCITE in $CONTRL). This will work for RHF and B3LYP, so the other wave function options should be disabled, if TDDFT is turned on. For CCSD(T) one could set CCTYP=CR-EOM if compute is set to “UV-Vis”.
On May 11, 2011, at 5:42 AM, Budarz, James wrote:
Hello, I am trying to use Avogadro 1.0.3 and GAMESS to generate transition energies and oscillator strengths to generate UV-Vis spectra. What functionality should the “Compute…” button in the GAMESS submenu have? For me it has no effect. Should this link to a specific command? I have previously been using Gabedit to run GAMESS calculations from my computer, so I know that it is all installed correctly.
Any help would be greatly appreciated.
Department of Chemistry, Brown University
B.S. Chemistry, University of Connecticut
B.A. French Cultural and Literary Studies, University of Connecticut
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