Orthogonally Constrained Orbital Optimization: Assessing Changes of Optimal Orbitals for Orthogonal Multireference States.
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DOI: 10.1021/acs.jctc.2c01144
Abstract: The choice of molecular orbitals is decisive in configuration interaction calculations. In this letter, a democratic description of the ground and excited states follows an orthogonally constrained orbital optimization to produce state-specific orbitals. The approach… read more here.
Keywords: constrained orbital; assessing changes; orthogonally constrained; optimization assessing ... See more keywords