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Re: Appropriate geometry data to calculation of spin-orbit coupling constant

Pedro Silva
pedros@ufp.pt

You should find a minimum-energy crossing point between the two surfaces you're interested in. Harvey et al. described an algorithm that you can use to find MECP using any theory level, in

J.N.Harvey, M.Aschi, H.Schwarz, W.Koch
The Singlet and Triplet State of Phenyl Cation. A Hybrid Approach for Locating Minimum Energy Crossing Points between Non-interacting Potential Energy Surfaces.
Theor. Chem. Acc. (1998) 99, 95

I have obtained the program (for use with Gaussian) from Prof. Harvay, and adapted it to use with PcGamess and Gamess(US). If you are interested in that, drop me an email ...

Pedro S.

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