Invariance criteria and symmetry conservation rules for geometry optimizations
- 1 January 1979
- journal article
- Published by Springer Nature in Theoretical Chemistry Accounts
- Vol. 53 (3), 279-292
- https://doi.org/10.1007/bf00550282
Abstract
No abstract availableKeywords
This publication has 20 references indexed in Scilit:
- CNDO/2-Molekülgeometrieberechnungen unter Einbeziehung von d-Orbitalen (Cl-, Br-, I- und Schwefelverbindungen als Beispiele)Zeitschrift für Chemie, 1977
- Ground states of molecules. 37. MINDO/3 calculations of molecular vibration frequenciesJournal of the American Chemical Society, 1977
- Formaldehyde-hydroxycarbene rearrangementCollection of Czechoslovak Chemical Communications, 1977
- The effect of geometrical optimization on the calculated indo potentials for internal rotationChemical Physics Letters, 1976
- Internal coordinate formulation for the vibration–rotation energies of polyatomic moleculesThe Journal of Chemical Physics, 1976
- On simple saddle points of a potential surface, the conservation of nuclear symmetry along paths of steepest descent, and the symmetry of transition statesThe Journal of Chemical Physics, 1976
- CNDO/2 study of the difluoroamino radical dimerizationCollection of Czechoslovak Chemical Communications, 1976
- Calculation of the least energy path on the energy hypersurfaceCollection of Czechoslovak Chemical Communications, 1975
- Optimization of variational trial functionsThe Journal of Chemical Physics, 1973
- Calculation of ground and excited state potential surfaces of conjugated molecules. I. Formulation and parametrizationJournal of the American Chemical Society, 1972