I am looking to optimize doublet Pi state of LiNO+ using gaussian by ccsd(t). Every time I optimize it is optimizing doublet Sigma state. How do I optimize the Pi state? Thanks in advance.
Dear Bhargava,
maybe it's a little off, but did you obtain the desired state with other theoretical approaches, for instance, DFT or MP2? Also, what basis set do you use for your purposes when applying CCSD(T)?
Best regards,
Aleksey.
It seems that doublet sigma is the ground state (at least G09 thinks it is). Sometimes it helps to optimize a related molecule that does indeed have the desired ground state (perhaps LiNO-?) and then use that initial guess to start the calc you want. It has worked for me --- sometimes. You may also want to consider using a multireference code like Molpro which allows you to specify the symmetry of the state you are after.
Mr. Anusuri,
Please follow the discussion below and the shown sub-link:
https://www.researchgate.net/post/Any_advice_on_excited_state_density_from_GAMESS_US#568782215dbbbda9b98b45df
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