Frequency Analysis Grid Density Problem

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Forum Vet

10:49:35 AM PDT - Mon, Aug 27th 2018
You might want to try to tighten the accuracy on the 2-el integrals, i.e. tolerances acccoul 15 https://github.com/nwchemgit/nwchem/wiki/Density-Functional-Theory-for-Molecules#tolerance...