Re: [Avogadro-Discuss] [SPAM] Avogadro and GAMESS-US

[Jan H. J. <jhj...@ch...>]

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.edu<mailto:James_Budarz@Brown.edu>

------------------------------------------------------------------------------
Achieve unprecedented app performance and reliability
What every C/C++ and Fortran developer should know.
Learn how Intel has extended the reach of its next-generation tools
to help boost performance applications - inlcuding clusters.
http://p.sf.net/sfu/intel-dev2devmay_______________________________________________
Avogadro-Discuss mailing list
Avo...@li...
https://lists.sourceforge.net/lists/listinfo/avogadro-discuss

=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-
Jan H. Jensen Professor
Department of Chemistry jhj...@ch...<mailto:jhj...@ch...>  **NEW**
University of Copenhagen Phone: +45 35 32 02 39
Universitetsparken 5 FAX:   +45 35 32 02 14
2100 Copenhagen Denmark
http://tinyurl.com/jhjensen
http://molecularmodelingbasics.blogspot.com
http://proteinsandwavefunctions.blogspot.com/
=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-