Solvent-induced shifts using a combined QM-Effective Fragment Potential approach

PHYS 6

Mark S. Gordon, mark@si.fi.ameslab.gov1, Pooja Arora, pooja@si.msg.chem.iastate.edu2, Federico Zahariev, federico@si.msg.chem.iastate.edu3, Sarom Sok, ssok1@iastate.edu3, and Soohaeng Yoo, soohaeng@si.msg.chem.iastate.edu3. (1) Department of Chemistry/Scalable Computing Laboratory, Iowa State University & Ames Laboratory, 201 Spedding Hall, Ames, IA 50011, (2) Department of Chemistry, Iowa State University, 201 Spedding, Ames Laboratory, Ames, IA 50011, (3) Ames Laboratory USDOE and Department of Chemistry, Iowa State University, 201 Spedding Hall, Ames, IA IA 50011
The Effective Fragment Potential (EFP) method has been interfaced with both the songles configuration interaction (SCI) method and the time-dependent density functinal theory (TDDFT) method. This permits one to study solvent-induced shifts in both electronic and vibrational spectroscopy. These combined methods have been implemented into the GAMESS (General Atomic and Molecular Electronic Structure System) suite of codes. Combined with a QM-EFP molecular dynamics capability, this facilitates the simulation of spectra at the TDDFT-EFP level of theory. After a summary of the theoretical considerations, several interesting examples will be discussed.
 

Computational Spectroscopy
8:00 AM-12:05 PM, Sunday, April 6, 2008 Morial Convention Center -- Rm. 342, Oral

Division of Physical Chemistry

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