کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5375563 | 1504302 | 2009 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
On the concepts of connectivity, separability, and consistency: An illustration by partitioned diagrams and numerical probing
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: On the concepts of connectivity, separability, and consistency: An illustration by partitioned diagrams and numerical probing On the concepts of connectivity, separability, and consistency: An illustration by partitioned diagrams and numerical probing](/preview/png/5375563.png)
چکیده انگلیسی
According to the recently presented generalized extensivity test [M. Nooijen, K.R. Shamasundar, D. Mukherjee, Mol. Phys. 103 (2005) 2277] the concepts of and relations between connectivity, separability, and consistency are explained and illustrated by partitioned diagrams. The concept of minimal rigorous partitionings is introduced and serves to limit the number of necessary partitionings. In order to check the exponential multi-reference wavefunction ansatz (MRexpT) [M. Hanrath, J. Chem. Phys. 123 (2005) 84102] for core extensivity the H-H - 3H2 model system is introduced and numerical test calculations are carried out. MRexpT passes the test of core extensivity (= linear scaling with the number of electrons in inactive orbitals) completing the algebraic analysis [M. Hanrath, Theor. Chem. Acc. 121 (2008) 187]. The validity and approval of core extensivity is an important result as it allows MRexpT to give accurate results when applied to large molecular systems.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 356, Issues 1â3, 17 February 2009, Pages 31-38
Journal: Chemical Physics - Volume 356, Issues 1â3, 17 February 2009, Pages 31-38
نویسندگان
Michael Hanrath,