Metadata-Version: 1.2
Name: apdft
Version: 2019.12.1
Summary: APDFT calculates quantumchemical results for many molecules at once.
Home-page: https://github.com/ferchault/apdft
Author: Guido Falk von Rudorff
Author-email: guido@vonrudorff.de
License: UNKNOWN
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.
Platform: UNKNOWN
Classifier: Development Status :: 3 - Alpha
Classifier: Environment :: Console
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: GNU General Public License v3 (GPLv3)
Classifier: Programming Language :: Python
Requires-Python: >=3.6,<4
