New AB Initio Based Density Functional Methods for Molecules, Polymers, and Crystals
Final rept. 1 Jun 1997-31 May 2000
FLORIDA UNIV GAINESVILLE QUANTUM THEORY PROJECT
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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.
- Physical Chemistry