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PyADF — A scripting framework for multiscale quantum chemistry
Author(s) -
Jacob Christoph R.,
Beyhan S. Maya,
Bulo Rosa E.,
Gomes André Severo Pereira,
Götz Andreas W.,
Kiewisch Karin,
Sikkema Jetze,
Visscher Lucas
Publication year - 2011
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.21810
Subject(s) - scripting language , quantum chemistry , computer science , chemistry , quantum , computational chemistry , theoretical computer science , programming language , physics , quantum mechanics , supramolecular chemistry , crystallography , crystal structure
Applications of quantum chemistry have evolved from single or a few calculations to more complicated workflows, in which a series of interrelated computational tasks is performed. In particular multiscale simulations, which combine different levels of accuracy, typically require a large number of individual calculations that depend on each other. Consequently, there is a need to automate such workflows. For this purpose we have developed P Y A DF , a scripting framework for quantum chemistry. P Y A DF handles all steps necessary in a typical workflow in quantum chemistry and is easily extensible due to its object‐oriented implementation in the Python programming language. We give an overview of the capabilities of P Y A DF and illustrate its usefulness in quantum‐chemical multiscale simulations with a number of examples taken from recent applications. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2011