CCSD geometry optimization on the BSSE corrected surface!


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Hi, Thanks for the fast response.

The input geometry is pre-optimized at the ccsd/aug-cc-pvdz level on the BSSE contaminated surface. The error occurs on the initial step of the optimization.... but after many energy iterations.

Note: This happens every time I attempt to optimize on the BSSE corrected surface using numerical gradients.... irrespective of the systems.