Maximum probability domains from quantum Monte Carlo calculations

Journal of Computational Chemistry

Volumn 28, Issue 1, 2007, Pages 442-454

  Scemama, Anthony ^a   Caffarel, Michel ^b   Savin, Andreas ^c  

^a UNIVERSITÉ PARIS EST   (France)

^b European Theoretical Spectroscopy Facility   (France)

^c LABORATOIRE DE CHIMIE THÉORIQUE   (France)

Author keywords

Chemical bond; Electron localization function; Electron pair; Maximum probability domains; Quantum monte carlo

Indexed keywords

HYDROGEN BONDS; MOLECULAR DYNAMICS; MONTE CARLO METHODS; QUANTUM THEORY; STRUCTURE (COMPOSITION);

ELECTRON LOCALIZATION FUNCTION; ELECTRON PAIRS; MAXIMUM PROBABILITY DOMAINS; QUANTUM MONTE CARLO;

PROBABILITY;

EID: 33846588039     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.20526     Document Type: Article

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