Molecular mechanics valence bond methods for large active spaces. Application to conjugated polycyclic hydrocarbons
- 28 January 1994
- journal article
- Published by Elsevier in Chemical Physics Letters
- Vol. 217 (5-6) , 513-519
- https://doi.org/10.1016/0009-2614(93)e1433-h
Abstract
No abstract availableKeywords
This publication has 12 references indexed in Scilit:
- ESR spectrum of a stable triplet .pi. biradical: trioxytrianguleneJournal of the American Chemical Society, 1993
- A new mechanistic scenario for the photochemical transformation of ergosterol: an MC-SCF and MM-VB [molecular mechanics-VB] studyJournal of the American Chemical Society, 1992
- Simulation of MC-SCF results on covalent organic multi-bond reactions: molecular mechanics with valence bond (MM-VB)Journal of the American Chemical Society, 1992
- Ab initio heats of formation of medium-sized hydrocarbons. 12. 6-31G* studies of the benzenoid aromaticsThe Journal of Physical Chemistry, 1990
- Space, Stars, C 60 , and SootScience, 1988
- Clifford algebra and unitary group formulations of the many-electron problemTheoretical Chemistry Accounts, 1988
- A new determinant-based full configuration interaction methodChemical Physics Letters, 1984
- A nonempirical Heisenberg Hamiltonian for the study of conjugated hydrocarbons. Ground-state conformational studiesJournal of the American Chemical Society, 1984
- The crystal and molecular structure of coroneneProceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, 1966
- Electron Diffraction in Gases and Molecular StructureAdvances in Chemical Physics, 1961