Expansion of the Unrestricted Determinant in the Basis of Paired Orbitals Full article
Journal |
Chemical Physics Letters
ISSN: 0009-2614 , E-ISSN: 1873-4448 |
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Output data | Year: 2004, Volume: 394, Number: 1-3, Pages: 165-170 Pages count : 6 DOI: 10.1016/j.cplett.2004.06.126 | ||
Tags | SINGLE-DETERMINANT; WAVE; FUNCTIONS; EXTENSION; CALCULATION; LINEAR SYSTEM; MATHEMATICAL ANALYSIS; MATHEMATICAL MODEL | ||
Authors |
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Affiliations |
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Funding (4)
1 | Netherlands Organisation for Scientific Research | 047.015.004 |
2 | Council for Grants of the President of the Russian Federation | НШ-1140.2003.3 |
3 | Netherlands Organisation for Scientific Research | 047.015.001 |
4 | Siberian Branch of the Russian Academy of Sciences | 4.1.16 |
Abstract:
An analysis of spin mixture contained in the unrestricted determinant using Löwdin–Amos-Hall paired orbitals (POs) is developed. The space of POs is divided into subspaces of completely, partially and non-overlapping orbitals. Spin contamination is shown to be associated with the ‘active’ space of 2k partially overlapping POs with k being in practice fairly small number. In the basis of POs the unrestricted determinant is expanded in a linear combination of restricted determinants describing ‘basis’ configurations contained 0,1, … ,k pairs of spatially separated α and β spins.
Cite:
Zilberberg I.
, Ruzankin S.P.
Expansion of the Unrestricted Determinant in the Basis of Paired Orbitals
Chemical Physics Letters. 2004. V.394. N1-3. P.165-170. DOI: 10.1016/j.cplett.2004.06.126 WOS Scopus РИНЦ
Expansion of the Unrestricted Determinant in the Basis of Paired Orbitals
Chemical Physics Letters. 2004. V.394. N1-3. P.165-170. DOI: 10.1016/j.cplett.2004.06.126 WOS Scopus РИНЦ
Dates:
Submitted: | Mar 21, 2004 |
Accepted: | Jun 19, 2004 |
Published online: | Jul 20, 2004 |
Published print: | Aug 1, 2004 |
Identifiers:
Web of science | WOS:000223241800032 |
Scopus | 2-s2.0-3843135023 |
Elibrary | 13446814 |
Chemical Abstracts | 2004:621545 |
Chemical Abstracts (print) | 141:266218 |
OpenAlex | W1979843814 |