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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 10 months ago

FarnazH commented 11 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 10 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.