کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5374338 1504261 2012 12 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
State specific multireference Møller-Plesset perturbation theory: A few applications to ground, excited and ionized states
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
State specific multireference Møller-Plesset perturbation theory: A few applications to ground, excited and ionized states
چکیده انگلیسی
►Spin-free SS-MRPT method is employed for ground or excited/ionized states. ► SS-MRPT is formally elegant and cost/accuracy ratio of the method is impressive. ► We have computed PES, optimized geometries and ionization/excitation energies. ► We found that it is effective when the states of interest acquire SR or MR characters. ► Our results can meaningfully be compared with other established theoretical estimates.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 401, 5 June 2012, Pages 15-26
نویسندگان
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