کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5393456 1505573 2015 21 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Dynamical correlation within the Interacting Quantum Atoms method through coupled cluster theory
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Dynamical correlation within the Interacting Quantum Atoms method through coupled cluster theory
چکیده انگلیسی
Correlation in IQA through CC theory. HF-CC transition densities are used to obtain first order reduced density matrices and pair densities that are consistent with closed shell coupled cluster energies. By these means, dynamical electron correlation is included in the Interacting Quantum Atoms partition of the electronic energy. We anticipate that the developments presented in this paper will prove useful in the study of systems and processes in chemistry wherein electron correlation plays an important role.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational and Theoretical Chemistry - Volume 1053, 1 February 2015, Pages 90-95
نویسندگان
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