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Published in 2022 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.2c00261
Abstract: We present a trust-region optimization of the Edmiston–Ruedenberg orbital localization function. The approach is used to localize both the occupied and the virtual orbitals and is the first demonstration of general virtual orbital localization using…
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Keywords:
edmiston ruedenberg;
ruedenberg;
occupied virtual;
orbital localization ... See more keywords