Geometry optimization of molecular clusters and complexes using scaled internal coordinates.

Abstract

Scaled internal coordinates are introduced for use in the geometry optimization of systems composed of multiple fragments, such as solvated molecules, clusters, and biomolecular complexes. The new coordinates are related to bond lengths, bond angles and torsion angles by geometry-dependent scaling factors. The scaling factors serve to expedite the optimization of complexes containing outlying fragments, without hindering the optimization of the intramolecular degrees of freedom. Trial calculations indicate that, at asymptotic separations, the scaling factors improve the rate of convergence by a factor of 4 to 5.