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

Date

Authors

Ghosh, Debashree

Kosenkov, Dmytro

Vanovschi, Vitalii

Flick, Joanna

Kaliman, Ilya

Shao, Yihan

Gilbert, Andrew

Krylov, Anna

Slipchenko, Lyudmila V.

Publisher

John Wiley & Sons Inc

Abstract

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

Keywords

Keywords: Effective fragment potentials; Hybrid QM/MM; IQmol; modularcode; nonempirical forcefield; Q-Chem; WebMO; Density functional theory; Electronic structure; Excited states; Molecular physics; Quantum theory; Computer programming; solvent; article; chemistry; effective fragment potential; EFP Library; hybrid QM/MM; IQmol; modularcode; nonempirical forcefield; Q-Chem; WebMO

URI

http://hdl.handle.net/1885/74358

Collections

ANU Research Publications

Source

Journal of Computational Chemistry

Type

Journal article

DOI

10.1002/jcc.23223

Restricted until

2037-12-31

Downloads

File

Description

01_Ghosh_Effective_fragment_potential_2013.pdf (808.11 KB)