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On open shell Hartree-Fock calculations

✍ Scribed by T. E. H. Walker

Publisher
Springer
Year
1972
Tongue
English
Weight
488 KB
Volume
25
Category
Article
ISSN
1432-2234

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We present a density matrix formulation of the spin-polarized Hartree-Fock method. The Hartree-Fcck density matrix equation is generalized to treat open-shell systems that can be described by a single determinant. The "eigenmatrix" equation breaks up into two equations, one for the density matrix de

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## Abstract In this paper static dipole polarizabilities and shielding factors of 3__p__ open‐shell atomic systems from A1 to C1 are presented using coupled Hartree‐Fock theory in the Roothaan scheme. The calculation was made for the ground as well as for some valence excited states of the ions. A