1096-987X/asset/JCC_centre.gif?v=1&s=b0d6b2f567f5e92bfd33499dcef2c15d54c9375d)
Geometry optimization in density functional methods
Article first published online: 31 MAR 2004
DOI: 10.1002/jcc.20034
Copyright © 2004 Wiley Periodicals, Inc.
1096-987X/asset/cover.gif?v=1&s=4429aac2462ebd499c13b3d7fe983679c5767778 "Journal of Computational Chemistry")
Additional Information
How to Cite
Reveles, J. U. and Köster, A. M. (2004), Geometry optimization in density functional methods. Journal of Computational Chemistry, 25: 1109–1116. doi: 10.1002/jcc.20034
Publication History
- Issue published online: 31 MAR 2004
- Article first published online: 31 MAR 2004
- Manuscript Received: 23 JAN 2004
- Manuscript Accepted: 23 JAN 2004
Funded by
- CONACyT. Grant Numbers: 154871, 36037-E, 40379-F
- Abstract
- Article
- References
- Cited By
Keywords:
- density functional methods;
- geometry optimization;
- deMon
Graphical Abstract
Abstract
The geometry optimization in delocalized internal coordinates is discussed within the framework of the density functional theory program deMon. A new algorithm for the selection of primitive coordinates according to their contribution to the nonredundant coordinate space is presented. With this new selection algorithm the excessive increase in computational time and the deterioration of the performance of the geometry optimization for floppy molecules and systems with high average coordination numbers is avoided. A new step selection based on the Cartesian geometry change is introduced. It combines the trust radius and line search method. The structure of the new geometry optimizer is described. The influence of the SCF convergence criteria and the grid accuracy on the geometry optimization are discussed. A performance analysis of the new geometry optimizer using different start Hessian matrices, basis sets and grid accuracies is given. © 2004 Wiley Periodicals, Inc. J Comput Chem 25: 1109–1116, 2004