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pyscf / pyscf

Python module for quantum chemistry
Apache License 2.0
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Diagonal Born-Oppenheimer Correction #735

Open srk opened 4 years ago

srk commented 4 years ago

Could calculation of energy corrections due to the diagonal born-Oppenheimer correction be added? I'm particularly interested in geometry optimizations, so DBOC-corrected energies would be essential, assuming that the geometry optimizers currently used can work with just energies and don't need gradients and Hessians as well.

gkc1000 commented 3 years ago

It is not too hard to implement DBOC, although we don't have plans at present. However, the geometry optimizers do require gradients at the very least. For any molecule with more than 4 or 5 atoms I think it would be hard to do geometry optimization without gradients. So, your best bet may be the single point DBOC correction at equilibrium.

On Tue, Oct 13, 2020 at 11:49 PM Steven Robert Kirk < notifications@github.com> wrote:

Could calculation of energy corrections due to the diagonal born-Oppenheimer correction be added? I'm particularly interested in geometry optimizations, so DBOC-corrected energies would be essential, assuming that the geometry optimizers currently used can work with just energies and don't need gradients and Hessians as well.

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