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

Ghosh, Debashree; Kosenkov, Dmytro; Vanovschi, Vitalii; Flick, Joanna; Kaliman, Ilya; Shao, Yihan; Gilbert, Andrew; Krylov, Anna; Slipchenko, Lyudmila V.

Description

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-F

CollectionsANU Research Publications
Date published: 2013
Type: Journal article
URI: http://hdl.handle.net/1885/74358
Source: Journal of Computational Chemistry
DOI: 10.1002/jcc.23223

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