✦ LIBER ✦
Molecular mechanics valence bond methods for large active spaces. Application to conjugated polycyclic hydrocarbons
✍ Scribed by Michael J. Bearpark; Michael A. Robb; Fernando Bernardi; Massimo Olivucci
- Publisher
- Elsevier Science
- Year
- 1994
- Tongue
- English
- Weight
- 568 KB
- Volume
- 217
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
The implementation of the Clifford-algebra unitary group approach (first discussed by Paldus) in the context of a Heisenberg Hamiltonian formulation of the VB problem is described. It is demonstrated that this technique leads to an efficient extension of the molecular mechanics valence bond (MM-VB) method to large active space applications, by canying out full geometry optimisations on the S, state of coronene (24 active electrons), the So and S, states of naphthalene ( 10 active electrons) and the So and T, states of triangulene (22 active electrons).