PyADF - A scripting framework for multiscale quantum chemistry

C.R. Jacob, S.M. Beyhan, R.E. Bulo, A.S.P. Gomes, A.W. Gotz, K. Kiewisch, J. Sikkema, L. Visscher

Research output: Contribution to JournalArticleAcademicpeer-review


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 PYADF, a scripting framework for quantum chemistry. PYADF 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 PYADF and illustrate its usefulness in quantum-chemical multiscale simulations with a number of examples taken from recent applications. © 2011 Wiley Periodicals, Inc.
Original languageEnglish
Pages (from-to)2328
JournalJournal of Computational Chemistry
Issue number32
Publication statusPublished - 2011


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