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Density matrix in the open shell theory

✍ Scribed by M. M. Mestechkin; G. E. Whyman

Publisher
John Wiley and Sons
Year
1975
Tongue
English
Weight
534 KB
Volume
9
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

All the second‐order density matrix spin components for the spin‐projected Slater determinant are presented as expansions in direct products of powers of unprojected spin‐ and residual electron density matrices. Spin components of the second‐order transition density matrices between spin‐projected Slater determinants built of orthogonal orbitals are also obtained.

📜 SIMILAR VOLUMES

Hartree-fock density matrix equation: Op
Hartree-fock density matrix equation: Open-shell systems
✍ C. Frishberg; L. Cohen; P. Blumenau 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 179 KB

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

Three-electron excitation in open-shell
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The three-electron excitation operator TJ is included approximalely in the coupled-cluster method with single and double excilalions for open shells (CCSD). The resulting CCSD +T scheme incorporales all energy diagrams up to and including third order in the perturbation. All ten valence-shell energy