Simple minimum principle to derive a quantum-mechanical/molecular- mechanical method

Journal of Chemical Physics

Volumn 121, Issue 9, 2004, Pages 3964-3972

  Yasuda, Koji ^a   Yamaki, Daisuke ^a  

^a NAGOYA UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; COMPUTER SIMULATION; EIGENVALUES AND EIGENFUNCTIONS; HAMILTONIANS; LEAST SQUARES APPROXIMATIONS; MATHEMATICAL MODELS; MATRIX ALGEBRA; MOLECULAR DYNAMICS; PERTURBATION TECHNIQUES; POTENTIAL ENERGY; PROBLEM SOLVING; VAN DER WAALS FORCES;

EFFECTIVE CORE POTENTIAL (ECP); LOCAL SELF-CONSISTENT FIELD (LSCF); LOCALIZED MOLECULAR ORBITALS (LMO); MOLECULAR MECHANICS (MM);

QUANTUM THEORY;

EID: 4644294566     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1772354     Document Type: Article

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