Spin contamination and noncollinearity in general complex Hartree-Fock wave functions
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| 001 | 605488584 | ||
| 003 | CHVBK | ||
| 005 | 20210128100456.0 | ||
| 007 | cr unu---uuuuu | ||
| 008 | 210128e20151101xx s 000 0 eng | ||
| 024 | 7 | 0 | |a 10.1007/s00214-015-1731-6 |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00214-015-1731-6 | ||
| 100 | 1 | |a Cassam-Chenaï |D Patrick |u CNRS, LJAD, UMR 7351, University of Nice Sophia Antipolis, 06100, Nice, France |4 aut | |
| 245 | 1 | 0 | |a Spin contamination and noncollinearity in general complex Hartree-Fock wave functions |h [Elektronische Daten] |c [Patrick Cassam-Chenaï] |
| 520 | 3 | |a An expression for the square of the spin operator expectation value, $$\langle S^2 \rangle$$ ⟨ S 2 ⟩ , is obtained for a general complex Hartree-Fock wave function and decomposed into four contributions: the main one whose expression is formally identical to the restricted (open-shell) Hartree-Fock expression. A spin contamination one formally analogous to that found for spin unrestricted Hartree-Fock wave functions. A noncollinearity contribution related to the fact that the wave function is not an eigenfunction of the spin-S z operator. A perpendicularity contribution related to the fact that the spin density is not constrained to be zero in the xy-plane. All these contributions are evaluated and compared for the H2O+ system. The optimization of the collinearity axis is also considered. | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a Spin contamination |2 nationallicence | |
| 690 | 7 | |a Collinearity |2 nationallicence | |
| 690 | 7 | |a General complex Hartree-Fock |2 nationallicence | |
| 773 | 0 | |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/11(2015-11-01), 1-6 |x 1432-881X |q 134:11<1 |1 2015 |2 134 |o 214 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00214-015-1731-6 |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00214-015-1731-6 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 100 |E 1- |a Cassam-Chenaï |D Patrick |u CNRS, LJAD, UMR 7351, University of Nice Sophia Antipolis, 06100, Nice, France |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/11(2015-11-01), 1-6 |x 1432-881X |q 134:11<1 |1 2015 |2 134 |o 214 | ||