✦ LIBER ✦

Hartree-Fock calculations in the s-d shell with realistic and semi-realistic interactions

✍ Scribed by S.K.M. Wong; J. Letourneux; N. Quang-Hoc; G. Saunier

Book ID: 107973572
Publisher: Elsevier Science
Year: 1969
Tongue: English
Weight: 558 KB
Volume: 137
Category: Article
ISSN: 0375-9474
DOI: 10.1016/0375-9474(69)90112-2

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Projected Hartree-Fock calculations for

Projected Hartree-Fock calculations for light nuclei with phenomenological and realistic effective interactions

✍ M. Bouten; M.C. Bouten; H. Depuydt; L. Schotsmans 📂 Article 📅 1971 🏛 Elsevier Science 🌐 English ⚖ 295 KB

A cubic Hartree-Fock solution in 24Mg an

A cubic Hartree-Fock solution in 24Mg and projection calculations in the 2s-1d shell

✍ J.A. Glen; N. MacDonald 📂 Article 📅 1971 🏛 Elsevier Science 🌐 English ⚖ 583 KB

Analysis and calculations of exchange in

Analysis and calculations of exchange interaction with the transfer of excitation in the Hartree-Fock approximation

✍ A. N. Petrenko; P. V. Schastnev 📂 Article 📅 1982 🏛 SP MAIK Nauka/Interperiodica 🌐 English ⚖ 585 KB

Approximate valence-shell electron unres

Approximate valence-shell electron unrestricted Hartree-Fock calculations with orthogonalized atomic orbitals: Proton hyperfine splittings in benzyl and related radicals

✍ D. N. Nanda; P. T. Narasimhan 📂 Article 📅 1974 🏛 John Wiley and Sons 🌐 English ⚖ 780 KB

## Abstract A modified INDO procedure has been used to calculate the proton hyperfine splittings in benzyl and the isoelectronic anilino, phenoxy and 2‐azabenzyl as well as 2‐ and 3‐thenyl radicals. The present procedure differentiates between __s__‐, __p__‐ and __d__‐orbitals on an atom in estimat

Spin-polarized Hartree-Fock-Slater calcu

Spin-polarized Hartree-Fock-Slater calculations in atoms and diatomic molecules with the finite element method

✍ D. Heinemann; A. Rosén; B. Fricke 📂 Article 📅 1990 🏛 Elsevier Science 🌐 English ⚖ 211 KB

We present spin-polarized Hartree-Fock-Slater calculations performed with the highly accurate numerical finite element method for the atoms N and 0 and the diatomic radical OH as examples.

A density functional study of the glycin

A density functional study of the glycine molecule: Comparison with post-Hartree-Fock calculations and experiment

✍ Nguyen, D. T.; Scheiner, A. C.; Andzelm, J. W.; Sirois, S.; Salahub, D. R.; Hagl 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 289 KB 👁 2 views

amine group, presents a distinct challenge. The relative energy of this conformer is extremely sensitive to the basis set, the level of correlation, or the functional used. The widely used BP86, PP86, and BP91 nonlocal functionals overestimate the strength of the hydrogen bond and predict that this