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APDFT calculates quantumchemical results for many molecules at once.

Project description

APDFT is a software to allow quantum-chemistry calculations of many isoelectronic molecules at once rather than evaluating them one-by-one. This is achieved through Alchemical Perturbation Density Functional Theory (https://arxiv.org/abs/1809.01647) where the change in external potential between molecules is treated as perturbation. This concept works just as fine for post-HF methods.

All gaussian basis sets from the EMSL Basis Set Exchange and a variety of methods (HF, LDA, PBE, PBE0, CCSD) are supported. APDFT does not reinvent the wheel but leverages other QM software in the background.

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