کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5418330 | 1506989 | 2006 | 10 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
What would be the most relevant transcription of a CCSD(T) method into a dressed SDCI matrix?
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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چکیده انگلیسی
The coupled cluster on singles and doubles (CCSD), with eventually perturbative account of the triples (CCSD(T)), method can be expressed as a self-consistently dressed configuration interaction (CI) matrix restricted to singly and doubly excited configurations. Several dressings are conceivable. The present paper defines a dressing of mono- and bi-electronic integrals for the ground state calculation. These dressed integrals may be used in a further step to define dressed SDCI matrices, which should provide accurate excited state energies. By the way one suggests a procedure, which would avoid the N7 (N being the basis set size) bottleneck of the CCSD(T) method.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 768, Issues 1â3, 31 August 2006, Pages 53-62
Journal: Journal of Molecular Structure: THEOCHEM - Volume 768, Issues 1â3, 31 August 2006, Pages 53-62
نویسندگان
Jean-Louis Heully, Jean-Paul Malrieu,