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exchange-correlation functional

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2 results in Keywords: exchange-correlation functional

Theoretical and Computational Chemistry

Accurate Electronic and Optical Properties of Organic Doublet Radicals Using Machine Learned Range-Separated Functionals

Cheng-Wei Ju, Yili Shen, Ethan French, Jun Yi, Hongshan Bi, Aaron Tian, Zhou Lin

Version 5 posted 12 February 2024

799

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Theoretical and Computational Chemistry

TDDFT and the X-ray absorption spectrum of liquid water: finding the “best” functional

Thomas Fransson, Lars Pettersson

Version 1 posted 26 March 2024

170

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