Geometry Optimization with an Infinite Basis Set
- 20 January 1999
- journal article
- research article
- Published by American Chemical Society (ACS) in The Journal of Physical Chemistry A
- Vol. 103 (6) , 651-652
- https://doi.org/10.1021/jp984048z
Abstract
No abstract availableKeywords
This publication has 13 references indexed in Scilit:
- Basis-set extrapolationChemical Physics Letters, 1998
- Variational transition state theory without the minimum-energy pathTheoretical Chemistry Accounts, 1997
- Ab initio molecular dynamics with correlated molecular wave functions: Generalized valence bond molecular dynamics and simulated annealingThe Journal of Chemical Physics, 1992
- A quasi-Newton algorithm for first-order saddle-point locationTheoretical Chemistry Accounts, 1992
- Ab initio reaction paths and direct dynamics calculationsThe Journal of Physical Chemistry, 1989
- Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogenThe Journal of Chemical Physics, 1989
- Algorithms and accuracy requirements for computing reaction paths by the method of steepest descentThe Journal of Physical Chemistry, 1988
- An algorithm for the location of transition statesJournal of Computational Chemistry, 1986
- Optimization of equilibrium geometries and transition structuresJournal of Computational Chemistry, 1982
- Efficient determination and characterization of transition states using ab-initio methodsChemical Physics Letters, 1977