Firefly and PC GAMESS-related discussion club

Learn how to ask questions correctly

Re: about TS search

Alex Granovsky


try one-dimensional relaxed PES scan in DLCs along internal
coordinate resembling the assumed reaction coordinate. Typically,
you'll get much better guess to TS structure this way.

Alex Granovsky

On Wed Dec 1 '10 6:05am, Gomathi wrote

>I am doing a substitution reaction, i have a reasonable guess about TS structure. while optimizing i got a energy and predicted structure by freezing up to 2 bond length(constraints). i can't able reduce this to single constraint.

>Give me some suggestion regarding this TS search.  

>Thank you,

>With regards

[ Previous ] [ Next ] [ Index ]           Sat Dec 11 '10 8:05pm
[ Reply ] [ Edit ] [ Delete ]           This message read 797 times