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second derivatives modules and x2c #945

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edoapra opened this issue Jan 30, 2024 · 0 comments
Open

second derivatives modules and x2c #945

edoapra opened this issue Jan 30, 2024 · 0 comments
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edoapra commented Jan 30, 2024

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

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