Could anybody tell me how we can calculate the relaxation energies by using a Gaussian program?

Sayyed Faramarz Tayyari @Sayyed_Faramarz_Tayyari

07 July 2014 1 5K Report

For calculation of intraction energies it seems it is necessary to consider the relaxation enrgies.

Lakmal Jayarathna

You can calculate energies at ground state and excited state of your molecule. Difference may give relaxation energy.

http://www.gaussian.com/g_tech/g_ur/k_scrf.htm

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