Geometry optimization in ab initio molecular orbital theory
- 15 July 1975
- journal article
- Published by Elsevier in Chemical Physics Letters
- Vol. 34 (2) , 332-336
- https://doi.org/10.1016/0009-2614(75)85286-9
Abstract
No abstract availableKeywords
This publication has 13 references indexed in Scilit:
- Benzene in the extended hückel approximation: an unexpected geometryChemical Physics Letters, 1972
- Calculation of ground and excited state potential surfaces of conjugated molecules. I. Formulation and parametrizationJournal of the American Chemical Society, 1972
- Rapid geometry optimization for semi-empirical molecular orbital methodsChemical Physics Letters, 1971
- Hetero-atomic molecules: semi-empirical (π+σ) molecular orbital calculations and prediction of physical propertiesJ. Chem. Soc. A, 1971
- Ab initiocalculation of force constants and equilibrium geometries in polyatomic moleculesMolecular Physics, 1970
- A new approach to variable metric algorithmsThe Computer Journal, 1970
- Computational experience with quadratically convergent minimisation methodsThe Computer Journal, 1970
- Ab initiocalculation of force constants and equilibrium geometries in polyatomic moleculesMolecular Physics, 1969
- A Comparison of Several Current Optimization Methods, and the use of Transformations in Constrained ProblemsThe Computer Journal, 1966
- A Rapidly Convergent Descent Method for MinimizationThe Computer Journal, 1963