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Extended Hartree–Fock calculations for the helium ground state

✍ Scribed by Roland Lefebvre; Yves G. Smeyers

Publisher
John Wiley and Sons
Year
1967
Tongue
English
Weight
830 KB
Volume
1
Category
Article
ISSN
0020-7608

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On the helium ground-state Hartree-Fock
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The Hartree-Fork limit for the ground state of the He atom is rediscussed on the basis of the generator-coordinate Hartree-Fock method and the Laplace transform. A numerical solution is implemented which leads to a value of 73 x 1O-'2 hartree below the commonly accepted limit.

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## Abstract New possibilities of the spin‐extended Hartree–Fock method in determining the sequence of energy levels are analyzed and demonstrated by the example of some oxygen‐contained compounds.

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## Abstract An iterative method of solving the Mestechkin spin‐extended Hartree–Fock equations is proposed. On this basis projected and spin‐extended values of energies and spin densities for some hydrocarbon π‐radicals are calculated. Relations among UHF, ASA, AA, projected, and spin‐extended ener