Implicit projection operators in basis-set expansions of the molecular Dirac-Fock-Slater problem
Conference
·
· AIP Conf. Proc.; (United States)
OSTI ID:5842175
The Dirac-Fock method has proved very satisfactory for calculations of atomic properties by numerical methods. It has, however, not been so successful in calculating molecular properties using basis set expansion techniques. This lack of success is due primarily to properties of the Dirac Hamiltonian. It is shown that the variational collapse can be avoided by proper choice of the basis set.
- Research Organization:
- Univ. of Kassel, West Germany
- OSTI ID:
- 5842175
- Report Number(s):
- CONF-8505189-
- Conference Information:
- Journal Name: AIP Conf. Proc.; (United States) Journal Volume: 136
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
640305* -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Theory-- (-1987)
645400 -- High Energy Physics-- Field Theory
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS
74 ATOMIC AND MOLECULAR PHYSICS
DIFFERENTIAL EQUATIONS
DIRAC EQUATION
ELECTRODYNAMICS
ENERGY LEVELS
EQUATIONS
FIELD THEORIES
HAMILTONIANS
HARTREE-FOCK METHOD
MATHEMATICAL OPERATORS
MOLECULAR ORBITAL METHOD
MOLECULES
PARTIAL DIFFERENTIAL EQUATIONS
QUANTUM ELECTRODYNAMICS
QUANTUM FIELD THEORY
QUANTUM OPERATORS
SERIES EXPANSION
SLATER METHOD
WAVE EQUATIONS
Molecular & Chemical Physics-- Atomic & Molecular Theory-- (-1987)
645400 -- High Energy Physics-- Field Theory
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS
74 ATOMIC AND MOLECULAR PHYSICS
DIFFERENTIAL EQUATIONS
DIRAC EQUATION
ELECTRODYNAMICS
ENERGY LEVELS
EQUATIONS
FIELD THEORIES
HAMILTONIANS
HARTREE-FOCK METHOD
MATHEMATICAL OPERATORS
MOLECULAR ORBITAL METHOD
MOLECULES
PARTIAL DIFFERENTIAL EQUATIONS
QUANTUM ELECTRODYNAMICS
QUANTUM FIELD THEORY
QUANTUM OPERATORS
SERIES EXPANSION
SLATER METHOD
WAVE EQUATIONS