Accession Number:

ADA416248

Title:

Efficient Modeling of Large Molecules: Geometry Optimization Dynamics and Correlation Energy

Descriptive Note:

Final rept. 15 Apr 2000-14 Apr 2003

Corporate Author:

ARKANSAS UNIV FAYETTEVILLE DEPT OF CHEMISTRY AND BIOCHEMISTRY

Personal Author(s):

Report Date:

2003-04-01

Pagination or Media Count:

25.0

Abstract:

The original grant proposal comprised three parts, two of which were continuations of previous successful projects. The first project involves more efficient optimization techniques for very large molecules containing several thousand atoms. The second is the development of algorithms for molecular dynamics in internal coordinates. The third project involves the efficient calculation of correlation energies for large a few hundred atoms molecules. This report summarizes our work in all three areas. Progress has been excellent throughout.

Subject Categories:

  • Physical Chemistry

Distribution Statement:

APPROVED FOR PUBLIC RELEASE