title: PyADF--a scripting framework for multiscale quantum chemistry.
abstract: 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.
authors.affiliation: Center for Functional Nanostructures, Karlsruhe Institute of Technology (KIT), Wolfgang-Gaede-Str. 1a, 76131 Karlsruhe, Germany. christoph.jacob@kit.edu.
authors.forename: Christoph R
authors.initials: CR
authors.lastname: Jacob
authors.forename: S Maya
authors.initials: SM
authors.lastname: Beyhan
authors.forename: Rosa E
authors.initials: RE
authors.lastname: Bulo
authors.forename: André Severo Pereira
authors.initials: AS
authors.lastname: Gomes
authors.forename: Andreas W
authors.initials: AW
authors.lastname: Götz
authors.forename: Karin
authors.initials: K
authors.lastname: Kiewisch
authors.forename: Jetze
authors.initials: J
authors.lastname: Sikkema
authors.forename: Lucas
authors.initials: L
authors.lastname: Visscher