Compare sum of atomic energies to electronic energy for geomtry changes - Githubissues

ferchault / APDFT

APDFT calculates quantumchemical results for many molecules at once.

https://ferchault.github.io/APDFT/

GNU General Public License v3.0

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Compare sum of atomic energies to electronic energy for geomtry changes #319

Open michasahre opened 3 years ago