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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
The text was updated successfully, but these errors were encountered:
edoapra
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Describe the bug
When using x2c in the CPHF solver, the code generates a large SCF residual
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
The text was updated successfully, but these errors were encountered: