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Some calculations with magnetic field dependent orbitals

✍ Scribed by M. Žaucer; D. Pumpernik; A. Ažman

Publisher
Elsevier Science
Year
1978
Tongue
English
Weight
345 KB
Volume
57
Category
Article
ISSN
0009-2614

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✦ Synopsis

Calculatious with magnetic field dependent orbit&, which include usual cartes& gaus.Gans md London's tieid dependent orbit& as speciaI cases, are presentzxi_ Magnetic suscep?lbiiity and magnetic shielding of Hz and HF moIecuIer are calculated within the fiite perturbation Hartree-Fock LCAO method.

📜 SIMILAR VOLUMES

Self-consistent-field calculations of mo
Self-consistent-field calculations of molecular magnetic properties using gauge-invariant atomic orbitals
✍ Shinji Kiribayashi; Takao Kobayashi; Masayoshi Nakano; Kizashi Yamaguchi 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 153 KB 👁 1 views

We have developed a program for analytically calculating ## Ž . magnetizabilities for close-shell systems at the self-consistent-field SCF level using Ž . gauge-invariant atomic orbitals GIAOs . The GIAOs integral formulas are derived from our extended Obara᎐Saika recurrence formulas. The GIAO᎐SC