Firefly and PC GAMESS-related discussion club
Learn how to ask questions correctly
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.
![[ Previous ]](/ceilidh-icons/ceil_prv.gif)
![[ Next ]](/ceilidh-icons/ceil_nxt.gif)
![[ Index ]](/ceilidh-icons/ceil_ind.gif)
Thu Feb 16 '12 3:14am
![[ Reply ]](/ceilidh-icons/ceil_rep.gif)
![[ Edit ]](/ceilidh-icons/ceil_edt.gif)
![[ Delete ]](/ceilidh-icons/ceil_del.gif)
This message read 1067 times