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Re^3: CASSCF and basis set extrapolation

sanya
sanya@photonics.ru


>I am searching for qualitative results more than for quantitative ones. Can I expect good state-averaged optimizations, PE Scans, and conical intersection results from STO-3G basis and MCSCF ? Meaning no missing or extra intermediates / transition states on a excited state (S1) potential energy surface, regarding a reaction path coordinate ?

I'm afraid the basis set missing polarization functions may give qualitatively wrong results. Actually, your molecule is not too big, you may safely use 6-31G(d,p).

>As amazed as I am with the speed of Firefly 8.1.0, my resources (including time) at the moment are limited. I hope these new questions are not an off-topic.

Can you show us you input file? Probably, I or Alex can suggest some improvements to speed up your calculations and save memory and/or disk.


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