[CPMD-list] Locating a Transition State

Jim Kress cpmd at kressworks.com
Thu Apr 8 06:03:41 CEST 2004


CPMD appears to have at least two Keywords/ methods for locating a
transition state.  One is RFO ORDER=1 and the other is PRFO.  Which is
preferred?  What is the best choice of options for the PRFO approach?

Thanks for your help.

Jim





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