A method of combined quantum mechanical (QM)/molecular mechanics (MM) treatment of large polyatomic systems with charge transfer between the QM and MM fragments

International Journal of Quantum Chemistry

Volumn 63, Issue 6, 1997, Pages 1051-1063

  Bersuker, Isaac B ^a,b   Leong, Max K ^a   Boggs, James E ^a   Pearlman, Robert S ^b  

^a The University of Texas at Austin   (United States)

^b UNIVERSITY OF TEXAS AT AUSTIN   (United States)

Author keywords

Fragmentary calculations; Molecular mechanics; Picket fence porphyrin; Quantum classical calculations; Semiempirical methods

Indexed keywords

EID: 0000253679     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (7)

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2. . M. Zerner, in Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds. (VCH, New York, 1991), Vol. 2, pp. 313-365; Ibid., ZINDO, A General Semiempirical Program Package (Dept. of Chemistry, The University of Florida, Gainsville, FL 32611); Ibid., in Metal-Ligand Interac-tions: From Atoms, to Clusters, to Surfaces, D. R. Salahub and N. Russo, Eds. (Kluwer, Dordrecht, 1992), pp. 101-123.
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7. I. B. Bersuker, M. K. Leong, J. E. Boggs, and R. S. Pearlman, in Proceedings of the 32nd International Conference on Coordination Chemistry, Boletin de la Sociedad Chilean de Quimica (1997) (in press).