| Effective fragment potential method in Q-CHEM: A guide for users and developers. | |
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MedLine Citation:
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PMID: 23319180 Owner: NLM Status: Publisher |
Abstract/OtherAbstract:
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A detailed description of the implementation of the effective fragment potential (EFP) method in the Q-CHEM electronic structure package is presented. The Q-CHEM implementation interfaces EFP with standard quantum mechanical (QM) methods such as Hartree-Fock, density functional theory, perturbation theory, and coupled-cluster methods, as well as with methods for electronically excited and open-shell species, for example, configuration interaction, time-dependent density functional theory, and equation-of-motion coupled-cluster models. In addition to the QM/EFP functionality, a "fragment-only" feature is also available (when the system is described by effective fragments only). To aid further developments of the EFP methodology, a detailed description of the C++ classes and EFP module's workflow is presented. The EFP input structure and EFP job options are described. To assist setting up and performing EFP calculations, a collection of Perl service scripts is provided. The precomputed EFP parameters for standard fragments such as common solvents are stored in Q-CHEM's auxiliary library; they can be easily invoked, similar to specifying standard basis sets. The instructions for generating user-defined EFP parameters are given. Fragments positions can be specified by their center of mass coordinates and Euler angles. The interface with the IQMOL and WEBMO software is also described. © 2013 Wiley Periodicals, Inc. |
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Authors:
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Debashree Ghosh; Dmytro Kosenkov; Vitalii Vanovschi; Joanna Flick; Ilya Kaliman; Yihan Shao; Andrew T B Gilbert; Anna I Krylov; Lyudmila V Slipchenko |
Publication Detail:
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Type: JOURNAL ARTICLE Date: 2013-1-15 |
Journal Detail:
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Title: Journal of computational chemistry Volume: - ISSN: 1096-987X ISO Abbreviation: J Comput Chem Publication Date: 2013 Jan |
Date Detail:
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Created Date: 2013-1-15 Completed Date: - Revised Date: - |
Medline Journal Info:
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Nlm Unique ID: 9878362 Medline TA: J Comput Chem Country: - |
Other Details:
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Languages: ENG Pagination: - Citation Subset: - |
Copyright Information:
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Copyright © 2012 Wiley Periodicals, Inc. |
Affiliation:
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Department of Chemistry, University of Southern California, Los Angeles, California 90089-0482; Physical Chemistry Division, National Chemical Laboratory (CSIR), Pune 411008, India. |
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From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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