A new algorithm for molecular geometry optimization with illustrative application to methylamine
- 1 September 1976
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 65 (5), 1920-1926
- https://doi.org/10.1063/1.433287
Abstract
The Hessian matrix needed for Newton–Raphson optimization can be directly evaluated without recourse to repeated calculations of the energy gradient. This affords a substantial improvement over optimization methods currently used for molecular calculations. Application to methylamine shows that torsion and inversion are strongly coupled.Keywords
This publication has 18 references indexed in Scilit:
- Ground states of molecules. XXV. MINDO/3. Improved version of the MINDO semiempirical SCF-MO methodJournal of the American Chemical Society, 1975
- Molecular Orbital Structures for Small Organic Molecules and CationsPublished by Wiley ,1974
- Ab initio calculations on large molecules using molecular fragments. Evaluation and extension of initial proceduresJournal of the American Chemical Society, 1973
- Acetylcholine, gauche or trans? Standard ab initio self-consistent field investigationJournal of the American Chemical Society, 1973
- Anab initio SCF molecular orbital study of acetylcholineTheoretical Chemistry Accounts, 1973
- Ab initio calculations on large molecules using molecular fragments. Electronic and geometric characterization of acetylcholineJournal of the American Chemical Society, 1973
- Consistent Force Field Calculations. II. Crystal Structures, Sublimation Energies, Molecular and Lattice Vibrations, Molecular Conformations, and Enthalpies of AlkanesThe Journal of Chemical Physics, 1970
- Consistent Force Field for Calculations of Conformations, Vibrational Spectra, and Enthalpies of Cycloalkane and n-Alkane MoleculesThe Journal of Chemical Physics, 1968
- Calculations of Conformations of PolypeptidesPublished by Elsevier ,1968
- Conformational Analysis of Macromolecules. III. Helical Structures of Polyglycine and Poly-L-AlanineThe Journal of Chemical Physics, 1966