Rapid geometry optimization for semi-empirical molecular orbital methods
- 1 August 1971
- journal article
- Published by Elsevier in Chemical Physics Letters
- Vol. 10 (3), 303-306
- https://doi.org/10.1016/0009-2614(71)80294-4
Abstract
No abstract availableThis publication has 14 references indexed in Scilit:
- Molecular orbital theory of the electronic structure of organic compounds. X. Systematic study of geometries and energies of AHn molecules and cationsJournal of the American Chemical Society, 1971
- Ground states of .sigma.-bonded molecules. X. Extension of the MINDO/2[modified intermediate negelect of differential overlap/2] method to compounds containing nitrogen and/or oxygenJournal of the American Chemical Society, 1970
- Ground states of .sigma.-bonded molecules. IX. MINDO [modified intermediate neglect of differential overlap]/2 methodJournal of the American Chemical Society, 1970
- Computational experience with quadratically convergent minimisation methodsThe Computer Journal, 1970
- Approximate Self-Consistent Molecular-Orbital Theory. VI. INDO Calculated Equilibrium GeometriesThe Journal of Chemical Physics, 1968
- Molecular orbital theory of the electronic structure of organic compounds. I. Substituent effects and dipole momentsJournal of the American Chemical Society, 1967
- Optimization of the basis functions in SCF MO calculations optimized one-center SCF MO basis set for HCLTheoretical Chemistry Accounts, 1967
- An efficient method for finding the minimum of a function of several variables without calculating derivativesThe Computer Journal, 1964
- An Extended Hückel Theory. I. HydrocarbonsThe Journal of Chemical Physics, 1963
- A Rapidly Convergent Descent Method for MinimizationThe Computer Journal, 1963