Journal of chemical theory and computation
An Energy Decomposition Method for Electronic Excitations in Two-Determinant Restricted Open-Shell Kohn-Sham Theory.
Haobo Ling, Hengyuan Shen, Zeyi Zhang, Martin Head-Gordon
Published: 202610.1021/acs.jctc.5c01738
Abstract
Restricted open-shell Kohn-Sham (ROKS) theory is a widely used approach for accurately describing single-electron excitations. However, a proper treatment of ROKS excited states requires two determinants, which poses challenges for conventional singl…
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