Numerical Hartree-Fock calculations on diatomic chromium

Numerical restricted Hartree–Fock (RHF) calculations on diatomic chromium have been carried out with the partial-wave procedure. The results are compared with the large Slater basis results of McLean and Liu. Most of the residual error in their largest basis is shown to be asymptotic error in the en...

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Bibliographic Details
Published in:The Journal of chemical physics 1987-10, Vol.87 (8), p.5050-5051
Main Authors: RICHMAN, K. W, MCCULLOUGH, E. A. JR
Format: Article
Language:English
Subjects:
Ab initio calculations
Atomic and molecular physics
Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations)
Electronic structure of atoms, molecules and their ions: theory
Exact sciences and technology
Physics
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Summary:Numerical restricted Hartree–Fock (RHF) calculations on diatomic chromium have been carried out with the partial-wave procedure. The results are compared with the large Slater basis results of McLean and Liu. Most of the residual error in their largest basis is shown to be asymptotic error in the energy of atomic chromium. The true molecular error is small and has little effect on the spectroscopic properties of the molecule at the RHF level.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.453672