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The generalized active space concept for the relativistic treatment of electron correlation. II. Large-scale configuration interaction implementation based on relativistic 2- and 4-spinors and its application.
- Source :
- Journal of Chemical Physics; 8/8/2003, Vol. 119 Issue 6, p2963, 9p, 1 Diagram, 4 Charts
- Publication Year :
- 2003
-
Abstract
- The extension of a relativistic double group configuration interaction (CI) formalism to the use of 2- and 4-spinors is presented. We first elucidate the theoretical aspects of the formalism that is needed to work with spinors that are optimized with a Hartree-Fock scheme that includes spin-orbit coupling. We then describe a new general implementation for the computation of sigma vectors and n-particle density matrices that occur in direct CI algorithms. Sample calculations of the spin-orbit splitting in atoms with one particle or hole in an otherwise closed shell configuration ℓ[SUP1] (ℓ = 1,2,3) and molecules containing such atoms illustrate the advantage of treating this effect in a basis of true spinors rather than in a basis of scalar relativistic orbitals as is conventionally done. [ABSTRACT FROM AUTHOR]
- Subjects :
- ELECTRONS
QUANTUM theory
PHYSICAL & theoretical chemistry
MOLECULES
Subjects
Details
- Language :
- English
- ISSN :
- 00219606
- Volume :
- 119
- Issue :
- 6
- Database :
- Complementary Index
- Journal :
- Journal of Chemical Physics
- Publication Type :
- Academic Journal
- Accession number :
- 10351771
- Full Text :
- https://doi.org/10.1063/1.1590636