Constrained optimization in delocalized internal coordinates
by Baker, J.
Using the recently introduced delocalized internal coordinates, in conjunction with the classical method of Lagrange multipliers, an algorithm for constrained optimization is presented in which the desired constraints do not have to be satisfied in the starting geometry. The method used is related to a previous algorithm by the same author for constrained optimization in Cartesian coordinates [J. Comput. Chem., 13, 240 (1992)], but is simpler and far more efficient. Any internal (distance or angle/torsion) constraint can be imposed between any atoms in the system whether or not the atoms involved are formally bonded. Imposed constraints can be satisfied exactly.
- Journal
- Journal of Computational Chemistry
- Volume
- 18
- Issue
- 8
- Year
- 1997
- Start Page
- 1079-1095
- URL
- https://dx.doi.org/10.1002/(sici)1096-987x(199706)18:8<1079::aid-jcc12>3.0.co;2-8
- ISBN/ISSN
- 1096-987X; 0192-8651
- DOI
- 10.1002/(sici)1096-987x(199706)18:8<1079::aid-jcc12>3.0.co;2-8