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Self-Consistent Field Calculations on Atoms Using Excel

✍ Scribed by Hoffman, Gary G.

Book ID: 120216655
Publisher: American Chemical Society
Year: 2005
Tongue: English
Weight: 148 KB
Volume: 82
Category: Article
ISSN: 0021-9584
DOI: 10.1021/ed082p1418

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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