کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5418331 | 1506989 | 2006 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
A matrix coupled-cluster correction to the multi-reference configuration interaction method
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
A matrix coupled-cluster (CC) correction to the multi-reference configuration interaction method with singles and doubles (MR-CISD) is proposed. The MR-CISD method can be expressed in terms of the wave operator and effective Hamiltonian, and the correction is designed to modify the MR-CISD effective Hamiltonian matrix. That allows us to improve the description of dynamic correlation for several MR-CISD states at a time that can be especially convenient when excited states are considered. The correction provides an estimate of the effect of excitations that are not present in the MR-CISD expansion in a coupled-cluster manner. The performance of the method is investigated in preliminary calculations for two model systems.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 768, Issues 1â3, 31 August 2006, Pages 63-69
Journal: Journal of Molecular Structure: THEOCHEM - Volume 768, Issues 1â3, 31 August 2006, Pages 63-69
نویسندگان
Leszek Meissner,