How to perform stable=opt during the geometry optimization process in Gaussian?

09 July 2020 1 10K Report

I am running a relaxed PES scan of a bond dissociation with Gaussian.

Is there anyway to test the stability of the wavefunction (and optimize the wfn) at each step of the geometry optimization? Or do we have to perform this test manually after each SCF has converged?

This would help me find out if the scanned intermediates on the PES end up undergoing a heterolytic dissociation or a homolytic dissociation.

Thanks in advance.

Jürgen Weippert

It's been a long time since I used Gaussian, but maybe this is helpful:

Does the dissociation have an identifyable transition state? If so, you could perform an IRC calculation as described here:

http://gaussian.com/irc/

The wavefunction would be optimized at any point of the dissociation.

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