Effective fragment potential method in Q-CHEM a guide for users and developers

Effective fragment potential method in Q-CHEM : a guide for users and developers

Copyright © 2012 Wiley Periodicals, Inc.

Bibliographische Detailangaben
Veröffentlicht in:Journal of computational chemistry. - 1984. - 34(2013), 12 vom: 05. Mai, Seite 1060-70
1. Verfasser: Ghosh, Debashree (VerfasserIn)
Weitere Verfasser: Kosenkov, Dmytro, Vanovschi, Vitalii, Flick, Joanna, Kaliman, Ilya, Shao, Yihan, Gilbert, Andrew T B, Krylov, Anna I, Slipchenko, Lyudmila V
Format: Online-Aufsatz
Sprache:English
Veröffentlicht: 2013
Zugriff auf das übergeordnete Werk:Journal of computational chemistry
Schlagworte:Journal Article Research Support, N.I.H., Extramural Research Support, Non-U.S. Gov't Research Support, U.S. Gov't, Non-P.H.S. Solvents
Beschreibung
Zusammenfassung:Copyright © 2012 Wiley Periodicals, Inc.
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
Beschreibung:Date Completed 13.09.2013
Date Revised 04.04.2013
published: Print-Electronic
Citation Status MEDLINE
ISSN:1096-987X
DOI:10.1002/jcc.23223