Accession Number:

ADA383087

Title:

New AB Initio Based Density Functional Methods for Molecules, Polymers, and Crystals

Descriptive Note:

Final rept. 1 Jun 1997-31 May 2000

Corporate Author:

FLORIDA UNIV GAINESVILLE QUANTUM THEORY PROJECT

Personal Author(s):

Report Date:

2000-05-31

Pagination or Media Count:

8.0

Abstract:

My efforts in the Density Functional Theory DFT project of Dr. Bartletts research group have been limited to the implementation of analytical energy gradients with respect to nuclear displacement in ACES2. The most immediate benefit of this work is analytical geometry optimizations and finite-difference vibrational frequencies with analytical gradients.

Subject Categories:

  • Physical Chemistry

Distribution Statement:

APPROVED FOR PUBLIC RELEASE