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 gradients) and does not require the determination of the Lagrange multiplier. The significance of the two constraints is discussed and a numerical demonstration is given. © 1992.
Ragazos, I.N., Robb, M.A., Bernardi, F., Olivucci, M. (1992). Optimization and characterization of the lowest energy point on a conical intersection using an MC-SCF Lagrangian. CHEMICAL PHYSICS LETTERS, 197(3), 217-223 [10.1016/0009-2614(92)85758-3].
Optimization and characterization of the lowest energy point on a conical intersection using an MC-SCF Lagrangian
Olivucci, Massimo
1992-01-01
Abstract
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 gradients) and does not require the determination of the Lagrange multiplier. The significance of the two constraints is discussed and a numerical demonstration is given. © 1992.
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https://hdl.handle.net/11365/32259
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