Geometry optimization with QM/MM, ONIOM, and other combined methods. I. Microiterations and constraints

Journal of Computational Chemistry

Volumn 24, Issue 6, 2003, Pages 760-769

  Vreven, Thom ^a,b   Morokuma, Keiji ^a   Farkas, Ödön ^c,d   Schlegel, H Bernhard ^d   Frisch, Michael J ^b  

^a EMORY UNIVERSITY   (United States)

^b GAUSSIAN INC   (United States)

^c EÖTVÖS LORÁND UNIVERSITY   (Hungary)

^d WAYNE STATE UNIVERSITY   (United States)

Author keywords

Combined methods; Geometry optimization; Hybrid methods; Microiterations; ONIOM; QM MM

Indexed keywords

COMPUTATIONAL METHODS; ENZYMES; OPTIMIZATION; X RAY ANALYSIS;

MOLECULAR MECHANICS (MM);

QUANTUM THEORY;

EID: 0037473497     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.10156     Document Type: Article

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