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nwchemgit / nwchem

NWChem: Open Source High-Performance Computational Chemistry
http://nwchemgit.github.io
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second derivatives modules and x2c #945

Open edoapra opened 5 months ago

edoapra commented 5 months ago

Describe the bug When using x2c in the CPHF solver, the code generates a large SCF residual

SCF residual:    3583.4370388329653
 ------------------------------------------------------------------------
 cphf_solve2:SCF residual greater than 1d-2                   0

See https://groups.google.com/g/nwchem-forum/c/pN5pdn6nvW4

Expected behavior The code should stop if x2c is incompatible with analytic 2nd derivatives and switch to numerical 2nd derivatives when possible