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
[email protected]<mailto:[email protected]>
------------------------------------------------------------------------------
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
[email protected]
https://lists.sourceforge.net/lists/listinfo/avogadro-discuss
=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-
Jan H. Jensen Professor
Department of Chemistry [email protected]<mailto:[email protected]> **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/
=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-
------------------------------------------------------------------------------
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
[email protected]
https://lists.sourceforge.net/lists/listinfo/avogadro-discuss
