Accurate ab initio energy gradients in chemical compound space

Journal of Chemical Physics

Volumn 131, Issue 16, 2009, Pages

  Anatole Von Lilienfeld, O ^a  

^a SANDIA NATIONAL LABORATORIES   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AROMATIC HYDROCARBONS; CALCULATIONS; EIGENVALUES AND EIGENFUNCTIONS; LINEARIZATION; MOLECULES; POTENTIAL ENERGY;

ACCURATE PREDICTION; CHEMICAL SIMILARITY; ENERGETIC PROPERTIES; HELLMANN-FEYNMAN THEOREM; ISOELECTRONIC COMPOUNDS; MONOTONIC FUNCTIONS; QUANTITATIVE ESTIMATES; QUANTITATIVE MEASURES;

FORECASTING;

EID: 72049117948     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3249969     Document Type: Article

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