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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Release files for apdft 2019.12.2
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Source distribution (sdist)
| File | Size | Uploaded | |
|---|---|---|---|
| apdft-2019.12.2.tar.gz | 24.3 kB | Details |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Reset |
|---|---|---|---|---|
| apdft-2019.12.2-py3-none-any.whl | Python 3 | none | any | Details |
Total release size: 63.0 kB
Release files / apdft-2019.12.2.tar.gz
| Download URL | apdft-2019.12.2.tar.gz |
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| Size | 24.3 kB |
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Release files / apdft-2019.12.2-py3-none-any.whl
| Download URL | apdft-2019.12.2-py3-none-any.whl |
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| Size | 38.6 kB |
| Tags | Python 3 |
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