Computation of the pseudorotation matrix to satisfy the Eckart axis conditions

Journal of Chemical Physics

Volumn 122, Issue 12, 2005, Pages

  Dymarsky, Anatoly Y ^a   Kudin, Konstantin N ^a  

^a PRINCETON UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ECKART AXIS CONDITIONS; MOLECULAR CONFORMATION; PSEUDOROTATION MATRIX; TRANSFORMED CONFORMATION;

ATOMS; COMPUTATIONAL METHODS; EIGENVALUES AND EIGENFUNCTIONS; MATHEMATICAL TRANSFORMATIONS; MATRIX ALGEBRA; PROBLEM SOLVING; VECTORS;

MOLECULAR DYNAMICS;

EID: 17444418981     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1864872     Document Type: Article

References (7)

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3. D. J. Tobias and C. L. Brooks III, J. Chem. Phys. 89, 5115 (1988).
4. R. Elber, J. Chem. Phys. 93, 4312 (1990).
5. E. Neria, S. Fischer, and M. Karplus, J. Chem. Phys. 105, 1902 (1996).
6. K. N. Kudin and R. Car, J. Chem. Phys. (to be published).
7. I. M. Gelfand, Lectures on Linear Algebra (Dover, New York, 1989).