Generic molecular mechanics as based on local quantum description of molecular electronic structure

International Journal of Quantum Chemistry

Volumn 88, Issue 4, 2002, Pages 403-413

  Tokmachev, A M ^a,b   Tchougreeff A L ^a,b  

^a KARPOV INSTITUTE OF PHYSICAL CHEMISTRY   (Russian Federation)

^b KELDYSH INSTITUTE OF APPLIED MATHEMATICS   (Russian Federation)

Author keywords

Antisymmetrized product of strictly local geminals; Molecular mechanics; Potential energy surfaces; Quantum mechanics

Indexed keywords

ELECTRONIC STRUCTURE; FUNCTIONS; HAMILTONIANS; MOLECULAR STRUCTURE; NUMERICAL METHODS; OPTIMIZATION; POTENTIAL ENERGY; QUANTUM THEORY;

POTENTIAL ENERGY SURFACES (PES); QUANTUM CHEMISTRY; WAVE FUNCTIONS;

MOLECULAR DYNAMICS;

EID: 0037097228     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/qua.10178     Document Type: Conference Paper

References (22)

1. CECAM-NSF meeting on QC/MM methods