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Theresa L. Windus
Researcher at Iowa State University
Publications - 140
Citations - 32845
Theresa L. Windus is an academic researcher from Iowa State University. The author has contributed to research in topics: Common Component Architecture & Ab initio. The author has an hindex of 34, co-authored 135 publications receiving 29775 citations. Previous affiliations of Theresa L. Windus include Academy of Sciences of the Czech Republic & Ames Laboratory.
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Journal ArticleDOI
General atomic and molecular electronic structure system
Michael W. Schmidt,Kim K. Baldridge,Jerry A. Boatz,Steven T. Elbert,Mark S. Gordon,Jan H. Jensen,Shiro Koseki,Nikita Matsunaga,Kiet A. Nguyen,Shujun Su,Theresa L. Windus,Michel Dupuis,John A. Montgomery +12 more
TL;DR: A description of the ab initio quantum chemistry package GAMESS, which can be treated with wave functions ranging from the simplest closed‐shell case up to a general MCSCF case, permitting calculations at the necessary level of sophistication.
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NWChem: a comprehensive and scalable open-source solution for large scale molecular simulations
Marat Valiev,Eric J. Bylaska,Niranjan Govind,Karol Kowalski,T.P. Straatsma,H. J. J. van Dam,Dunyou Wang,Jarek Nieplocha,Edoardo Aprà,Theresa L. Windus,W. A. de Jong +10 more
TL;DR: An overview of NWChem is provided focusing primarily on the core theoretical modules provided by the code and their parallel performance, as well as Scalable parallel implementations and modular software design enable efficient utilization of current computational architectures.
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Basis set exchange: a community database for computational sciences.
Karen Schuchardt,Brett T. Didier,Todd O. Elsethagen,Lisong Sun,Vidhya Gurumoorthi,Jared M. Chase,Jun Li,Theresa L. Windus +7 more
TL;DR: The Basis Set Exchange (BSE) is described, a Web portal that provides advanced browsing and download capabilities, facilities for contributing basis set data, and an environment that incorporates tools to foster development and interaction of communities.
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6-31G * basis set for atoms K through Zn
TL;DR: In this article, a medium basis set based upon contractions of Gaussian primitives was developed for the third-row elements K through Zn. The basis functions generalize the 6-31G and 631G* sets commonly used for atoms up to Ar.
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New Basis Set Exchange: An Open, Up-to-Date Resource for the Molecular Sciences Community
Benjamin P. Pritchard,Doaa Altarawy,Doaa Altarawy,Brett T. Didier,Tara Gibson,Theresa L. Windus,Theresa L. Windus +6 more
TL;DR: The Basis Set Exchange has been rewritten, utilizing modern software design and best practices, and the website updated to use the current generation of web development libraries.