Variational optimization of effective atom centered potentials for molecular properties

Journal of Chemical Physics

Volumn 122, Issue 1, 2005, Pages

  Von Lilienfeld, O Anatole ^a,b   Tavernelli, Ivano ^a,b   Rothlisberger, Ursula ^a,b   Sebastiani, Daniel ^b  

^a INSTITUTE OF CHEMICAL SCIENCES AND ENGINEERING   (Switzerland)

^b MAX PLANCK INSTITUTE FOR POLYMER RESEARCH   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRONIC DENSITY; ELECTRONIC STRUCTURE CALCULATIONS; MOLECULAR MECHANICS; VALENCE ELECTRONS;

APPROXIMATION THEORY; CARRIER CONCENTRATION; ELECTRONS; GRADIENT METHODS; OPTIMIZATION; PERTURBATION TECHNIQUES; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY;

ELECTRONIC STRUCTURE;

EID: 22944433884     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1829051     Document Type: Article

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