A method is presented, in the context of MC-SCF theory, for the optimization of the lowest energy point of a conical intersection of two potential energy surfaces that does not require the use of Berry's phase condition. The technique uses existing methodology of quantum chemistry (analytical gradie
β¦ LIBER β¦
On the usefulness of an index due to Leray for studying the intersections of Lagrangian and symplectic paths
β Scribed by Maurice de Gosson
- Publisher
- Elsevier Science
- Year
- 2009
- Tongue
- English
- Weight
- 219 KB
- Volume
- 91
- Category
- Article
- ISSN
- 0021-7824
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