about conjuate gradient approach
CCLers:
I know there is a method for fast transition state location in Dmol3.This
method combines the classic linear and quadratic synchronous transit metnods
with a conjuate gradient approach to refine the saddle point geometry.
My question is how to refine the sassle point geometry with a conjuate
gradient approach in Dmol3 .what is conjuate gradient approach. I cant find the
option(conjuate gradient approach) in Dmol3.
Any help is welcome.
best regards
wangyanemail
wangyanemail # - at - # dicp.ac.cn