Efficient molecular mechanics for chemical reactions: Multiconfiguration molecular mechanics using partial electronic structure hessians

Journal of Physical Chemistry A

Volumn 108, Issue 18, 2004, Pages 4112-4124

  Lin, Hai ^a   Pu, Jingzhi ^a   Albu, Titus V ^b   Truhlar, Donald G ^a  

^a University of Minnesota   (United States)

^b TENNESSEE TECHNOLOGICAL UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

MINIMUM ENERGY PATH (MEP); MOLECULAR MECHANICS; POTENTIAL ENERGY SURFACES; TRANSITION STATE THEORY;

ALGORITHMS; DATA REDUCTION; ELECTRON TUNNELING; ELECTRONIC STRUCTURE; HAMILTONIANS; INTERPOLATION; MOLECULAR STRUCTURE; OPTIMIZATION; POTENTIAL ENERGY; RATE CONSTANTS; REACTION KINETICS;

MOLECULAR DYNAMICS;

EID: 2442667811     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp049972+     Document Type: Review

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