Systematic determination of extended atomic orbital basis sets and application to molecular SCF and MCSCF calculations
The behavior of the two exponential parameters in an even-tempered gaussian basis set is investigated as the set optimally approaches an integral transform representation of the radial portion of atomic and molecular orbitals. This approach permits a highly accurate assessment of the Hartree-Fock limit for atoms and molecules.
- Research Organization:
- Ames Lab., IA (USA)
- DOE Contract Number:
- W-7405-ENG-82
- OSTI ID:
- 6161362
- Report Number(s):
- IS-T-852
- Country of Publication:
- United States
- Language:
- English
Similar Records
Dirac-fock basis set calculations for atoms and molecules
Optimal even-tempered Gaussian atomic orbital bases: first-row atoms
Near-Dirac-Hartree-Fock results for first-row atoms calculated with GTO basis sets
Conference
·
Mon Aug 05 00:00:00 EDT 1991
· AIP Conference Proceedings (American Institute of Physics); (United States)
·
OSTI ID:7034969
Optimal even-tempered Gaussian atomic orbital bases: first-row atoms
Conference
·
Tue Dec 31 23:00:00 EST 1974
· Int. J. Quant. Chem., Symp., no. 9, pp. 289-295
·
OSTI ID:4085146
Near-Dirac-Hartree-Fock results for first-row atoms calculated with GTO basis sets
Journal Article
·
Sun Oct 15 00:00:00 EDT 1995
· International Journal of Quantum Chemistry
·
OSTI ID:482346
Related Subjects
640305* -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Theory-- (-1987)
74 ATOMIC AND MOLECULAR PHYSICS
ATOMIC MODELS
CHEMICAL REACTIONS
ENERGY LEVELS
ENERGY-LEVEL TRANSITIONS
GROUND STATES
HARTREE-FOCK METHOD
HYDROGEN COMPOUNDS
INORGANIC ACIDS
MATHEMATICAL MODELS
MOLECULAR ORBITAL METHOD
NITRIC ACID
SELF-CONSISTENT FIELD
Molecular & Chemical Physics-- Atomic & Molecular Theory-- (-1987)
74 ATOMIC AND MOLECULAR PHYSICS
ATOMIC MODELS
CHEMICAL REACTIONS
ENERGY LEVELS
ENERGY-LEVEL TRANSITIONS
GROUND STATES
HARTREE-FOCK METHOD
HYDROGEN COMPOUNDS
INORGANIC ACIDS
MATHEMATICAL MODELS
MOLECULAR ORBITAL METHOD
NITRIC ACID
SELF-CONSISTENT FIELD