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Self-consistent-field calculations of molecular magnetic properties using gauge-invariant atomic orbitals

✍ Scribed by Shinji Kiribayashi; Takao Kobayashi; Masayoshi Nakano; Kizashi Yamaguchi

Publisher: John Wiley and Sons
Year: 1999
Tongue: English
Weight: 153 KB
Volume: 75
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(1999)75:4/5<637::aid-qua30>3.0.co;2-4

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✦ Synopsis

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᎐SCF calculation of the magnetizability for the H molecule is performed using our developed program. Some 2 interesting features in the basis-set dependencies of the magnetizability are analyzed and discussed in connection with the usefulness of our method for treating magneto-optical response properties.

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