Restricted Hartree-Fock method for open shells; self-consistency and Koopmans' theorem
Journal Article
·
· J. Struct. Chem. (Engl. Transl.); (United States)
Numerical solution of the restricted Hartree-Fock (RHF) equations for radicals is achieved by iteration, where Koopman's theorem is applied to a freely varied closed shell. The procedure exhibits good convergence, characteristic of the unrestricted Hartree-Fock (UHF) method. They present a comparative discussion of the ..pi..-electron properties of long polyene-radicals and aromatic radicals, obtained by the RHF and UHF methods.
- Research Organization:
- A. M. Gor'kii State Univ., Kharkov, USSR
- OSTI ID:
- 5796152
- Journal Information:
- J. Struct. Chem. (Engl. Transl.); (United States), Journal Name: J. Struct. Chem. (Engl. Transl.); (United States) Vol. 27:4; ISSN JSTCA
- Country of Publication:
- United States
- Language:
- English
Similar Records
Finite-temperature coupled-cluster, many-body perturbation, and restricted and unrestricted Hartree–Fock study on one-dimensional solids: Luttinger liquids, Peierls transitions, and spin- and charge-density waves
Restricted Hartree Fock using complex-valued orbitals: A long-known but neglected tool in electronic structure theory
Qualitative breakdown of the unrestricted Hartree-Fock energy
Journal Article
·
Mon Sep 14 00:00:00 EDT 2015
· Journal of Chemical Physics
·
OSTI ID:22489556
Restricted Hartree Fock using complex-valued orbitals: A long-known but neglected tool in electronic structure theory
Journal Article
·
Tue Jan 13 23:00:00 EST 2015
· Journal of Chemical Physics
·
OSTI ID:22415819
Qualitative breakdown of the unrestricted Hartree-Fock energy
Journal Article
·
Tue Oct 28 00:00:00 EDT 2014
· Journal of Chemical Physics
·
OSTI ID:22310741
Related Subjects
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
640302 -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
ANGULAR MOMENTUM
AROMATICS
ATOMIC MODELS
CONVERGENCE
CORRELATIONS
DENSITY MATRIX
ELECTRON CORRELATION
ELECTRON DENSITY
ELECTRONIC STRUCTURE
FUNCTIONS
HARTREE-FOCK METHOD
HYDROCARBONS
ITERATIVE METHODS
MATHEMATICAL MODELS
MATRICES
MECHANICS
MOLECULAR ORBITAL METHOD
MOLECULES
NUMERICAL SOLUTION
ORGANIC COMPOUNDS
ORIENTATION
PARTICLE PROPERTIES
POLYATOMIC MOLECULES
POLYENES
QUANTUM MECHANICS
RADICALS
SELF-CONSISTENT FIELD
SPIN
SPIN ORIENTATION
WAVE FUNCTIONS
400201* -- Chemical & Physicochemical Properties
640302 -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
ANGULAR MOMENTUM
AROMATICS
ATOMIC MODELS
CONVERGENCE
CORRELATIONS
DENSITY MATRIX
ELECTRON CORRELATION
ELECTRON DENSITY
ELECTRONIC STRUCTURE
FUNCTIONS
HARTREE-FOCK METHOD
HYDROCARBONS
ITERATIVE METHODS
MATHEMATICAL MODELS
MATRICES
MECHANICS
MOLECULAR ORBITAL METHOD
MOLECULES
NUMERICAL SOLUTION
ORGANIC COMPOUNDS
ORIENTATION
PARTICLE PROPERTIES
POLYATOMIC MOLECULES
POLYENES
QUANTUM MECHANICS
RADICALS
SELF-CONSISTENT FIELD
SPIN
SPIN ORIENTATION
WAVE FUNCTIONS