Excited state geometries within time-dependent and restricted open-shell density functional theories
نویسندگان
چکیده
منابع مشابه
Excited state geometries within time-dependent and restricted open-shell density functional theories
Singlet excited state geometries of a set of medium sized molecules with different characteristic lowest excitations are studied. Geometry optimizations of excited states are performed with two closely related restricted open-shell Kohn-Sham methods and within linear response to time-dependent density functional theory. The results are compared to wave-function based methods. Excitation energie...
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ژورنال
عنوان ژورنال: Journal of Molecular Structure: THEOCHEM
سال: 2003
ISSN: 0166-1280
DOI: 10.1016/s0166-1280(03)00152-0