Development of an open shell effective fragment potential

PHYS 606

Daniel D Kemp, dan@si.msg.chem.iastate.edu, Department of Chemistry, Iowa State University, 201 Speeding Hall, Ames, IA 50011 and Mark S. Gordon, mark@si.msg.chem.iastate.edu, Ames Lab/Iowa State University, 201 Spedding Hall, Ames, IA 50011.
The Effective Fragment Potential method (EFP) was developed to study chemical systems which interact via hydrogen bonding or other weak intermolecular forces. The EFP method has proven to be computationally efficient compared to the time requirement for ab initio calculations and able to often reproduce results corresponding to levels of theory better than Hartree-Fock. This current work presents the required extensions to the EFP method to include open shell molecules. Equations for exchange-repulsion and dynamic polarizabilities have been derived based on restricted open shell Hartree-Fock (ROHF). These equations are presented and the results of their implementation in the General Atomic and Molecular Electronic Structure System (GAMESS) are illustrated with several examples.
 

PHYS Poster Session - Computational Spectroscopy and Reaction Dynamics
7:30 PM-10:00 PM, Wednesday, April 9, 2008 Morial Convention Center -- Hall A, Poster

Division of Physical Chemistry

The 235th ACS National Meeting, New Orleans, LA, April 6-10, 2008