Advances in ab initio and density functional approaches: From a methodological and basis set perspective

COMP 184

Angela K. Wilson, akwilson@unt.edu, Department of Chemistry, University of North Texas, Box 305070, Denton, TX 76203-5070
The combination of high performance computing resources and developments in ab initio and density functional methodology has enabled calculations to be accomplished that were unthinkable even several years ago. In this talk, we focus upon the development of new methodology and basis set strategies in our research group to enable quantitative modeling of species ranging from first-row molecules of the main group to transition metal species.
 

Computational Science & Engineering Advances Supported by NSF Resource
1:30 PM-5:15 PM, Monday, August 20, 2007 BCEC -- 156B, Oral

Division of Computers in Chemistry

The 234th ACS National Meeting, Boston, MA, August 19-23, 2007