1096-987X/asset/JCC_centre.gif?v=1&s=b0d6b2f567f5e92bfd33499dcef2c15d54c9375d)
Using redundant internal coordinates to optimize equilibrium geometries and transition states
Article first published online: 7 DEC 1998
DOI: 10.1002/(SICI)1096-987X(19960115)17:1<49::AID-JCC5>3.0.CO;2-0
Copyright © 1996 John Wiley & Sons, Inc.
1096-987X/asset/cover.gif?v=1&s=4429aac2462ebd499c13b3d7fe983679c5767778 "Journal of Computational Chemistry")
Additional Information
How to Cite
Peng, C., Ayala, P. Y., Schlegel, H. B. and Frisch, M. J. (1996), Using redundant internal coordinates to optimize equilibrium geometries and transition states. Journal of Computational Chemistry, 17: 49–56. doi: 10.1002/(SICI)1096-987X(19960115)17:1<49::AID-JCC5>3.0.CO;2-0
Publication History
- Issue published online: 7 DEC 1998
- Article first published online: 7 DEC 1998
- Manuscript Accepted: 15 MAY 1995
- Manuscript Received: 17 DEC 1994
Funded by
- National Science Foundation. Grant Number: CHE 90-20398
- Abstract
- References
- Cited By
Abstract
A redundant internal coordinate system for optimizing molecular geometries is constructed from all bonds, all valence angles between bonded atoms, and all dihedral angles between bonded atoms. Redundancies are removed by using the generalized inverse of the G matrix; constraints can be added by using an appropriate projector. For minimizations, redundant internal coordinates provide substantial improvements in optimization efficiency over Cartesian and nonredundant internal coordinates, especially for flexible and polycyclic systems. Transition structure searches are also improved when redundant coordinates are used and when the initial steps are guided by the quadratic synchronous transit approach. © 1996 by John Wiley & Sons, Inc.