Eine Variante der quantenchemischen Geometrieoptimierung über den Gradienten der Potentialenergie am Beispiel von Pyrrol, Furan und Cyclopentan
- 1 September 1973
- journal article
- research article
- Published by Wiley in Zeitschrift für Chemie
- Vol. 13 (9) , 356-358
- https://doi.org/10.1002/zfch.19730130919
Abstract
No abstract availableThis publication has 13 references indexed in Scilit:
- Study of reaction mechanisms by semiempirical methods ITheoretical Chemistry Accounts, 1973
- Rapid geometry optimization for semi-empirical molecular orbital methodsChemical Physics Letters, 1971
- Computational experience with quadratically convergent minimisation methodsThe Computer Journal, 1970
- A reparametrization of the CNDO method I. HydrocarbonsTheoretical Chemistry Accounts, 1969
- Optimization of the basis functions in SCF MO calculations optimized one-center SCF MO basis set for HCLTheoretical Chemistry Accounts, 1967
- Approximate Self-Consistent Molecular Orbital Theory. III. CNDO Results for AB2 and AB3 SystemsThe Journal of Chemical Physics, 1966
- Approximate Self-Consistent Molecular Orbital Theory. II. Calculations with Complete Neglect of Differential OverlapThe Journal of Chemical Physics, 1965
- Approximate Self-Consistent Molecular Orbital Theory. I. Invariant ProceduresThe Journal of Chemical Physics, 1965
- Microwave Determination of the Structure of PyrroleThe Journal of Chemical Physics, 1956
- A Study of Two-Center Integrals Useful in Calculations on Molecular Structure. IThe Journal of Chemical Physics, 1951