Locating TS
ilya
ily... at gmail.com
Wed May 21 07:20:31 UTC 2008
Hi!
I try to perform some TS optimizations.
I've set up GEO_OPT%TYPE TRANSITION_STATE
The program prints BFGS is not implemented for TS (DIMER method). OK
I've set up GEO_OPT%OPTIMIZER LBFGS
The result is the same (prints L-BFGS is not implemented). OK
I've set up GEO_OPT%OPTIMIZER CG
.............................. and .....
It performs first wavefunc optimization and prints ! BFGS ! is not
implemented for TS ???????
As I understand conjugate gradient methods are not suitable for TS
optimizations? Or I am wrong.
And the main question: Is TS location algorithm implemented (the input
section is present so I guess yes??) ?
Thanks.
Ilya.
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