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231224s2013 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.23223
|2 doi
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|a pubmed24n0747.xml
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|a (DE-627)NLM224171887
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|a (NLM)23319180
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|a DE-627
|b ger
|c DE-627
|e rakwb
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|a eng
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|a Ghosh, Debashree
|e verfasserin
|4 aut
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|a Effective fragment potential method in Q-CHEM
|b a guide for users and developers
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|c 2013
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
|b c
|2 rdamedia
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|a ƒa Online-Ressource
|b cr
|2 rdacarrier
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|a Date Completed 13.09.2013
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|a Date Revised 04.04.2013
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|a published: Print-Electronic
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|a Citation Status MEDLINE
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|a Copyright © 2012 Wiley Periodicals, Inc.
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|a 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
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|a Journal Article
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|a Research Support, N.I.H., Extramural
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| 650 |
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|a Research Support, Non-U.S. Gov't
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| 650 |
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|a Research Support, U.S. Gov't, Non-P.H.S.
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| 650 |
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|a Solvents
|2 NLM
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| 700 |
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|a Kosenkov, Dmytro
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Vanovschi, Vitalii
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Flick, Joanna
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Kaliman, Ilya
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Shao, Yihan
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Gilbert, Andrew T B
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Krylov, Anna I
|e verfasserin
|4 aut
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| 700 |
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|a Slipchenko, Lyudmila V
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 34(2013), 12 vom: 05. Mai, Seite 1060-70
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
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|g volume:34
|g year:2013
|g number:12
|g day:05
|g month:05
|g pages:1060-70
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|u http://dx.doi.org/10.1002/jcc.23223
|3 Volltext
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