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First order simultaneous optimization of molecular geometry and electronic wave function.
- Source :
-
Journal of Chemical Physics . 9/21/2008, Vol. 129 Issue 11, p114102. 6p. 1 Chart, 2 Graphs. - Publication Year :
- 2008
-
Abstract
- We present a very efficient simultaneous optimization method for both molecular geometry and electronic wave function. We introduce a simultaneous least squares scheme to minimize errors in a full local quadratic space of both geometric and wave function vectors. Several self-consistent-field iterations are taken until a uniform search direction is achieved in every geometry optimization step. Not only does this new simultaneous optimization method significantly reduce the number of self-consistent-field iterations to reach convergence, it is able to overcome shallow potential wells to find a better stationary point. This new method exhibits up to ∼60% savings in computational cost compared to conventional geometry optimization methods. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 00219606
- Volume :
- 129
- Issue :
- 11
- Database :
- Academic Search Index
- Journal :
- Journal of Chemical Physics
- Publication Type :
- Academic Journal
- Accession number :
- 34481242
- Full Text :
- https://doi.org/10.1063/1.2977735