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theochem / horton

HORTON: Helpful Open-source Research TOol for N-fermion systems
http://theochem.github.io/horton/
GNU General Public License v3.0
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Add FCHK example file for release paper #302

Closed FarnazH closed 6 months ago

FarnazH commented 6 months ago

None of the FCHK example files contained proper NPA and ESP charges to showcase how the information parsed by HORTON can be accessed. Only hf_sto3g.fchk contained these charges but they were not sensible values (they were not adding up to zero even). See the Overleaf document.

PaulWAyers commented 6 months ago

There is a weird error "All checks have failed" @pre-commit-ci pre-commit.ci - pr — error during ci config

This is showing up in all the repositories I've been working on, so I'm not sure what the issue is. But I seem to recall that @Ali-Tehrani told @richrick1 that he understood the issue.