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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