Outline
DOI: 10.1039/d6cp03315f ISSN: 1463-9076
Analytic energy gradients for unrestricted mixed-reference spin–flip time-dependent density functional theory
Vladimir Makhnev, Konstantin Komarov, Hiroya Nakata, Seunghoon Lee, Cheol Ho ChoiAnalytic nuclear gradients for low-lying singlet and triplet states are derived and implemented within unrestricted mixed-reference spin–flip time-dependent density functional theory (UMRSF-TDDFT).
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