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Minimum Energy Conical Intersection Optimization Using DFT/MRCI(2).
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Department of Chemistry and Biomolecular Sciences, University of Ottawa, Ottawa K1N 6N5,Canada.
The combined density functional theory and multireference configuration interaction (DFT/MRCI) method is a semiempirical electronic structure approach that is both computationally efficient and has predictive accuracy for the calculation of electronic excited states and for the simulation of electronic spectroscopies. However, given that the reference space is generated via a selected-CI procedure, a challenge arises in the construction of smooth potential energy surfaces. To address this issue, we treat the local discontinuities that arise as noise within the Gaussian progress regression framework and learn the surfaces by explicitly incorporating and optimizing a white-noise kernel.
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LPHE-MS, Faculty of Science, Mohammed V University in Rabat, Morocco.
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