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Hartree–Fock Theory for Pseudorelativistic Atoms

✍ Scribed by Anna Dall’Acqua; Thomas Østergaard Sørensen; Edgardo Stockmeyer

Book ID
105761892
Publisher
Springer
Year
2008
Tongue
English
Weight
435 KB
Volume
9
Category
Article
ISSN
1424-0637

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📜 SIMILAR VOLUMES

Atomic shell structure in Hartree—Fock t
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✍ K.D. Sen; Marlina Slamet; Viraht Sahni 📂 Article 📅 1993 🏛 Elsevier Science 🌐 English ⚖ 331 KB

The radial density distribution function computed from the spherically averaged numerical Hartree-Fock density is found to reveal distinct topological features characteristic of the shell structure of atoms beyond Ar for which hitherto reported studies based on the analytical Hartree-Fock density do

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## Abstract Upper and lower bounds for the second‐order energy in both coupled and uncoupled Hartree‐Fock perturbation theories are derived. Using these bounds inequalities are derived for the error in the geometric approximation.

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✍ Reinhart Ahlrichs 📂 Article 📅 1975 🏛 Elsevier Science 🌐 English ⚖ 480 KB

It is shawn that HF computations which yield ei > 0 for an occupied hICl do not minimize the HF energy. Ifei > 0, which frequently occurs in the RHF treatment of negative ions, ome can reduce c; to zero and simultaneously lower ~'FIF by an appropriate admixture of a continuum func!ion to the corresp