Following gradient extremal paths
- 1 January 1992
- journal article
- research article
- Published by Springer Nature in Theoretical Chemistry Accounts
- Vol. 83 (1-2), 15-20
- https://doi.org/10.1007/bf01113240
Abstract
No abstract availableKeywords
This publication has 17 references indexed in Scilit:
- Following steepest descent reaction paths. The use of higher energy derivatives with a b i n i t i o electronic structure methodsThe Journal of Chemical Physics, 1990
- An improved algorithm for reaction path followingThe Journal of Chemical Physics, 1989
- Intrinsic reaction coordinate calculations for very flat potential energy surfaces: application to singlet disilenylidene isomerizationThe Journal of Physical Chemistry, 1989
- Algorithms and accuracy requirements for computing reaction paths by the method of steepest descentThe Journal of Physical Chemistry, 1988
- On evaluating the reaction path HamiltonianThe Journal of Chemical Physics, 1988
- Introduction to Non-Linear OptimizationPublished by Springer Nature ,1985
- The path of chemical reactions - the IRC approachAccounts of Chemical Research, 1981
- Location of saddle points and minimum energy paths by a constrained simplex optimization procedureTheoretical Chemistry Accounts, 1979
- The intrinsic reaction coordinate. An a b i n i t i o calculation for HNC→HCN and H−+CH4→CH4+H−The Journal of Chemical Physics, 1977
- Calculation of the least energy path on the energy hypersurfaceCollection of Czechoslovak Chemical Communications, 1975