Expansion of the Unrestricted Determinant in the Basis of Paired Orbitals Full article
| Journal |
Chemical Physics Letters
ISSN: 0009-2614 , E-ISSN: 1873-4448 |
||
|---|---|---|---|
| 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 |
|
||
| Affiliations |
|
Funding (4)
| 1 | Netherlands Organisation for Scientific Research | 047.015.001 |
| 2 | Netherlands Organisation for Scientific Research | 047.015.004 |
| 3 | Siberian Branch of the Russian Academy of Sciences | 4.1.16 |
| 4 | Council for Grants of the President of the Russian Federation | НШ-1140.2003.3 |
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 ANCAN OpenAlex
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 ANCAN OpenAlex
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 |