Physical Principles of Constructing Hybrid QM/MM Methods

Journal of Computational Methods in Sciences and Engineering

Volumn 2, Issue 3-4, 2002, Pages 309-314

  Tchougréeff, Andrei L ^a,b   Tokmachev, Andrei M ^a  

^a KARPOV INSTITUTE OF PHYSICAL CHEMISTRY   (Russian Federation)

^b KELDYSH INSTITUTE OF APPLIED MATHEMATICS   (Russian Federation)

Author keywords

APSLG wave function; hybrid QM MM methods; junction between subsystems

Indexed keywords

WAVE FUNCTIONS;

ADDITIONAL FORCES; EXPLICIT FORMULA; HYBRID QM/MM METHODS; JUNCTION BETWEEN SUBSYSTEMS; NUMERICAL PROBLEMS; ONE-ELECTRON STATE; PHYSICAL PRINCIPLES; VARIATIONAL ESTIMATE;

ELECTRONIC STRUCTURE;

EID: 4243514624     PISSN: 14727978     EISSN: None     Source Type: Journal    
DOI: 10.3233/JCM-2002-23-403     Document Type: Article

References (7)

1. CECAM-NSF Meeting on QC/MM methods, International Journal of Quantum Chemistry 60 (1996) No 6, Special Issue.
2. A.M. Tokmachev, A.L. Tchougreeff and LA. Misurkin, Effective electronic Hamiltonian for quantum subsystem in hybrid QM/MM methods as derived from APSLG description of electronic structure of classical part of molecular system, Journal of Molecular Structure (Theochem) 506, 17-34(2000).
3. D. Bakowies and W. Thiel, Hybrid models for combined quantum mechanical and molecular mechanical approaches, Journal of Physical Chemistry 100, 10580-10594 (1996).
4. D.M. Philipp and R.A. Friesner, Mixed ab initio QM/MM modeling using frozen orbitals and tests with alanine dipeptide and tetrapeptide, Journal of Computational Chemistry 20, 1468-1494 (1999).
5. A.M. Tokmachev and A.L. Tchougreeff, Semiempirical implementation of strictly localized geminals approximation for analysis of molecular electronic structure, Journal of Computational Chemistry 22, 752-764 (2001).
6. A.M. Tokmachev and A.L. Tchougreeff, Generic molecular mechanics as based on local quantum description of molecular electronic structure, International Journal of Quantum Chemistry 88, 403-413 (2002).
7. A.L. Tchougreeff and A.M. Tokmachev, Submitted.