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.
–
James Budarz
Department of Chemistry, Brown University
B.S. Chemistry, University of Connecticut
B.A. French Cultural and Literary Studies, University of Connecticut
James_Budarz@Brown.edumailto:James_Budarz@Brown.edu
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