%0 Journal Article %1 JCC:JCC21810 %A Jacob, Christoph R. %A Beyhan, S. Maya %A Bulo, Rosa E. %A Gomes, André Severo Pereira %A Götz, Andreas W. %A Kiewisch, Karin %A Sikkema, Jetze %A Visscher, Lucas %D 2011 %I Wiley Subscription Services, Inc., A Wiley Company %J Journal of Computational Chemistry %K chemistry multiscale programming python quantum software unread %N 10 %P 2328--2338 %R 10.1002/jcc.21810 %T PyADF — A scripting framework for multiscale quantum chemistry %U http://dx.doi.org/10.1002/jcc.21810 %V 32 %X 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. J Comput Chem, 2011

@article{JCC:JCC21810, 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. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2011}, added-at = {2011-07-12T00:53:17.000+0200}, author = {Jacob, Christoph R. and Beyhan, S. Maya and Bulo, Rosa E. and Gomes, André Severo Pereira and Götz, Andreas W. and Kiewisch, Karin and Sikkema, Jetze and Visscher, Lucas}, biburl = {https://www.bibsonomy.org/bibtex/2c5193e9e23e9d86ac7ee71de8d26258a/drmatusek}, description = {PyADF — A scripting framework for multiscale quantum chemistry - Jacob - 2011 - Journal of Computational Chemistry - Wiley Online Library}, doi = {10.1002/jcc.21810}, interhash = {a0d0cd6028eb7a398643bd0ba8e76dc5}, intrahash = {c5193e9e23e9d86ac7ee71de8d26258a}, issn = {1096-987X}, journal = {Journal of Computational Chemistry}, keywords = {chemistry multiscale programming python quantum software unread}, month = {July}, number = 10, pages = {2328--2338}, publisher = {Wiley Subscription Services, Inc., A Wiley Company}, timestamp = {2012-05-21T13:51:50.000+0200}, title = {PyADF — A scripting framework for multiscale quantum chemistry}, url = {http://dx.doi.org/10.1002/jcc.21810}, volume = 32, year = 2011 }