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TS in a Isomerization with transition metals.
martha barajas
quim.quant@gmail.com
Hey.
Sorry. I do not speak English.
I'm trying to find the transition state of isomerization involving a transition metal. I have proposed several structures but I found many errors .. so I decided to run a frequency calculation before, but I found the following error: * THIS IS NOT A STATIONARY POINT ON THE MOLECULAR PES *
* THE VIBRATIONAL ANALYSIS IS NOT VALID !!! I do not know what to do now. this means that this is not a possible state of transition?
I can not use gamess or nwchem a method to locate the transition state from reactant and product ...
I appreciate your help.
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Thu Feb 16 '12 3:14am
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