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.
APDFT calculates quantumchemical results for many molecules at once.
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pip install apdft==2019.12.2
Used to calculate quantum-chemical data one molecule at a time? APDFT uses perturbation theory to give properties of many similar molecules at once.