Design of next generation force fields from AB initio computations: Beyond point charges electrostatics

Challenges and Advances in Computational Chemistry and Physics

Volumn 7, Issue , 2009, Pages 137-172

  Cisneros, G A ^a   Darden, T A ^a   Gresh, N ^b   Pilme J ^c,d,e   Reinhardt, P ^d,e   Parisel, O ^d,e   Piquemal, J P ^d,e  

^a NATIONAL INSTITUTE OF ENVIRONMENTAL HEALTH SCIENCES   (United States)

^b Laboratoire de Pharmacochimie   (France)

^c UNIVERSITÉ LYON 1   (France)

^d LABORATOIRE DE CHIMIE THÉORIQUE   (France)

^e CNRS   (France)

Author keywords

Density fitting; Electron localization function; Energy decomposition; Intermolecular interactions; Localized orbitals; Multipolar moments; Polarizable force fields; Topological analysis

Indexed keywords

EID: 85073155247     PISSN: 25424491     EISSN: 25424483     Source Type: Book Series    
DOI: 10.1007/978-1-4020-9956-4_6     Document Type: Chapter

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