Name
DFP — Use Davidon-Fletcher-Powell in geometry optimization.
Description
This keyword requires use of the Davidon-Fletcher-Powell (DFP) algorithm in energy
minimization. The Broyden-Fletcher-Goldfarb-Shanno (
BFGS) modification to DFP is the
AMPAC
default and is marginally more efficient in most cases. It should be noted that this pair of
algorithms may fail when the initial geometry has been placed very close to a saddle point.
See Chapter 4, Computational Procedures for a more complete
description of this difficulty.
