How to compute PES scan for two different dihedrals simultanously using Gaussian to obtain a 3D plot?

07 July 2016 1 895 Report

Potential energy surface scan , Gaussian software

You prepare such scan in the same way as a standard 1-variable scan, but in after specyfying the geometry you define two (or more) variables. See http://www.gaussian.com/g_tech/g_ur/k_scan.htm - the first example shows a 3-variable scan resulting in a 4D plot.

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