Premium
Self‐consistent‐field calculations of molecular magnetic properties using gauge‐invariant atomic orbitals
Author(s) -
Kiribayashi Shinji,
Kobayashi Takao,
Nakano Masayoshi,
Yamaguchi Kizashi
Publication year - 1999
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1999)75:4/5<637::aid-qua30>3.0.co;2-4
Subject(s) - atomic orbital , invariant (physics) , basis set , chemistry , gauge (firearms) , atomic physics , basis (linear algebra) , computational chemistry , physics , molecular physics , quantum mechanics , density functional theory , geometry , mathematics , materials science , electron , metallurgy
We have developed a program for analytically calculating magnetizabilities for close‐shell systems at the self‐consistent‐field (SCF) level using 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 2 molecule is performed using our developed program. Some 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. ©1999 John Wiley & Sons, Inc. Int J Quant Chem 75: 637–643, 1999