Development of an open shell effective fragment potential

PHYS 431

Daniel D Kemp, dan@si.fi.ameslab.gov and M. S. Gordon, mark@si.fi.ameslab.gov. Department of Chemistry, Iowa State University, 201 Speeding Hall, Ames, IA 50011
The Effective Fragment Potential (EFP) method in the General Atomic and Molecular Electronic Structure System (GAMESS) software suite has been used to study a wide variety of solvation studies for several years. Until recently, the EFP method has been restricted to closed-shell molecules. The electrostatics, exchange-repulsion, polarization and dispersion energy interaction terms of the EFP method are investigated and re-derived to study open shell molecules. These derivations have been coded into GAMESS and a variety of test cases are used to test the new additions to the code.
 

Poster Session
7:30 PM-10:00 PM, Wednesday, 13 September 2006 Moscone Center -- Hall D, Poster

Division of Physical Chemistry

The 232nd ACS National Meeting, San Francisco, CA, September 10-14, 2006