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Published in 2022 at "Journal of chemical theory and computation"
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…
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Keywords:
constrained orbital;
assessing changes;
orthogonally constrained;
optimization assessing ... See more keywords