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?
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
What would be the most relevant transcription of a CCSD(T) method into a dressed SDCI matrix?
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 1–3, 31 August 2006, Pages 53-62
نویسندگان
, ,