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Published in 2019 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.9b00480
Abstract: A screened-range separated hybrid (SRSH) functional in combination with a polarized continuum model (PCM) was recently implemented within a consistent dielectric polarization treatment. The SRSH-PCM demonstrated excellent agreement of the calculated fundamental orbital gaps with…
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Keywords:
state;
polarized continuum;
state energies;
range separated ... See more keywords