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Self consistent field molecular orbital calculations for mono and disubstituted benzenes

✍ Scribed by J. E. Bloor; F. Peradejordi

Publisher
Springer
Year
1962
Tongue
English
Weight
153 KB
Volume
1
Category
Article
ISSN
1432-2234

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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 πŸ“‚ Article πŸ“… 1999 πŸ› John Wiley and Sons 🌐 English βš– 153 KB πŸ‘ 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