𝔖 Bobbio Scriptorium
✦   LIBER   ✦

New Algorithms for Optimizing and Linking Conical Intersection Points

✍ Scribed by Sicilia, Fabrizio; Blancafort, Lluís; Bearpark, Michael J.; Robb, Michael A.

Book ID
124090141
Publisher
American Chemical Society
Year
2008
Tongue
English
Weight
316 KB
Volume
4
Category
Article
ISSN
1549-9618

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Optimization and characterization of the
Optimization and characterization of the lowest energy point on a conical intersection using an MC-SCF Lagrangian
✍ Ioannis N. Ragazos; Michael A. Robb; Fernando Bernardi; Massimo Olivucci 📂 Article 📅 1992 🏛 Elsevier Science 🌐 English ⚖ 650 KB

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