کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5386706 1505069 2009 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Application of Dyson-corrected second-order perturbation theories
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Application of Dyson-corrected second-order perturbation theories
چکیده انگلیسی
Six singlet excitation energies (in eV) of the benzene molecule calculated with the 6-31+G(d′) basis set. The dressing of the second-order self-energy shifts is utilized for the orbital relaxation term and also the differential correlation energy term in the method of configuration interaction singles and perturbative doubles, known as CIS(D). For the latter contribution, the partial renormalization technique is employed additionally. These modifications provide some improvements over the original CIS(D) method.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics Letters - Volume 472, Issues 1–3, 6 April 2009, Pages 143-148
نویسندگان
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