Internal-to-Cartesian back transformation of molecular geometry steps using high-order geometric derivatives-Reference-Cited by-同舟云学术

Internal-to-Cartesian back transformation of molecular geometry steps using high-order geometric derivatives

Published:2013-05-23 Issue:21 Volume:34 Page:1842-1849
ISSN:0192-8651
Container-title:Journal of Computational Chemistry
language:en
Short-container-title:J. Comput. Chem.

Author:

Rybkin Vladimir V.¹²,Ekström Ulf¹,Helgaker Trygve¹

Affiliation:

1. Department of Chemistry; Centre for Theoretical and Computational Chemistry, University of Oslo; Blindern 1033 Oslo Norway

2. Karlsruhe Institute of Technology, Institute of Physical Chemistry, Theoretical Chemistry Group, KIT Campus South; Fritz-Haber-Weg 2 D-76131 Karlsruhe Germany

Publisher

Wiley

Subject

Computational Mathematics,General Chemistry

Link

http://onlinelibrary.wiley.com/wol1/doi/10.1002/jcc.23327/fullpdf

Reference26 articles.

1. Geometry optimization

2. Exploring potential energy surfaces for chemical reactions: An overview of some practical methods

3. Systematic ab initio gradient calculation of molecular geometries, force constants, and dipole moment derivatives

4. The calculation of ab initio molecular geometries: efficient optimization by natural internal coordinates and empirical correction by offset forces

5. Geometry optimization in redundant internal coordinates

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