The convergence properties of direct methods of energy minimization with respect to linear coefficients in the LCAO-MO-SCF approach
- 1 January 1974
- journal article
- research article
- Published by Springer Science and Business Media LLC in Theoretical Chemistry Accounts
- Vol. 33 (3), 201-214
- https://doi.org/10.1007/bf00551255
Abstract
No abstract availableKeywords
This publication has 12 references indexed in Scilit:
- Direct minimization of the energy functional in LCAO–MO calculationsInternational Journal of Quantum Chemistry, 1973
- Quasi-newton algorithms generate identical pointsMathematical Programming, 1972
- Comparison of minimization procedures for UHF wave functionsTheoretical Chemistry Accounts, 1971
- Direct minimisation of the energy functional in some open-shell LCAO calculations on atomsChemical Physics Letters, 1970
- Optimization of SCF LCAO wave functionsMolecular Physics, 1970
- Unified approach to quadratically convergent algorithms for function minimizationJournal of Optimization Theory and Applications, 1970
- An efficient method for finding the minimum of a function of several variables without calculating derivativesThe Computer Journal, 1964
- Function minimization by conjugate gradientsThe Computer Journal, 1964
- A Rapidly Convergent Descent Method for MinimizationThe Computer Journal, 1963
- The density matrix in self-consistent field theory I. Iterative construction of the density matrixProceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, 1956