Optimization using Lagrange multipliers demonstrates accurate minimum energy conical intersection geometries in small molecules, highlighting non-adiabatic modeling without derivative couplings.
We present two alternative methods for optimizing minimum energy conical intersection (MECI) molecular geometries without knowledge of the derivative coupling (DC). These methods are based on the utilization of Lagrange multipliers: i) one method uses an approximate calculation of the DC, while the other ii) do not require the DC. Both methods use the fact that information of the DC is contained in the Hessian of the squared energy difference. Tests done on a set of small molecular systems, in comparison with other methods, show the ability of the proposed methods to optimize MECIs. Finally, we apply the methods to the furimamide molecule, to optimize and characterize its S₁ /S₂ MECI, and to optimizing the S₀ /S₁ MECI of the silver trimer.
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Garcı́a et al. (2024) studied this question.
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