apdft

APDFT calculates quantumchemical results for many molecules at once.


Keywords
chemistry, density-functional-theory, molecule
License
GPL-3.0
Install
pip install apdft==2019.12.2

Documentation

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Documentation

APDFT

Used to calculate quantum-chemical data one molecule at a time? APDFT uses perturbation theory to give properties of many similar molecules at once.