Effective group potentials: A powerful tool for hybrid QM/MM methods?

Journal of Molecular Structure: THEOCHEM

Volumn 632, Issue 1-3, 2003, Pages 43-59

  Bessac, Fabienne ^a   Alary, Fabienne ^a   Carissan, Yannick ^a   Heully, Jean Louis ^a   Daudey, Jean Pierre ^a   Poteau, Romuald ^a  

^a European Theoretical Spectroscopy Facility   (France)

Author keywords

Ab initio calculations; Effective group potential; Molecular systems; QM MM

Indexed keywords

LANTHANIDE;

AB INITIO CALCULATION; ANALYTIC METHOD; ARTICLE; CALCULATION; CHEMICAL BOND; CHEMICAL REACTION; MOLECULAR MECHANICS; QUANTUM MECHANICS; REACTION ANALYSIS; VALIDATION PROCESS;

EID: 0344445511     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(03)00287-2     Document Type: Article

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