Mr. Parida,
There are different methodologies. You could try with IRC or ADMP as well.
Dr. Ivanova,
Thank you for your advice. I am going through IRC calculation, Mr Jamshidi suggests to add TD(calcfc,ts,noeigentest) along with level of theory and basis set but its not working . will you please to suggest the exact route section for optimization of transition state in excited state.
Try: TD(NStates=n,Root=m,x) opt=(calcfc,ts,noeigentest) with the functional and basis set if you are using TDDFT.
n=no of states that you want to calculate
m=the excited state that you are interested in to find the ts
x=singlets/triplets
Mr. Pratip
Thanks for your suggestion. I tried with Td(....) whatever you told but the job is terminating after a few second. Its showing " No analytic 2nd derivatives for this method."
Sorry about that...yeah it has no analytic 2nd derivatives for excited states...try estmfc instead of calcfc..it will just estimate the hessian
or use opt=(calchffc,...) to calculate HF force constants at the initial geometry - it's better than none at all and probably better than estimating -
Mr. Parida,
Test236, here:
http://www.cup.uni-muenchen.de/ch/compchem/testindex.html
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