Origin-independent polarization propagator calculations of magnetizabilities

✍ Scribed by Jan Geertsen

• Publisher: Elsevier Science
• Year: 1992
• Tongue: English
• Weight: 443 KB
• Volume: 188
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(92)90031-h

✦ Synopsis

A recently developed theory for calculation of the magnetizability in an origin-independent way has been applied in direct calculations for Ne and H20. Using basis sets up to 147 functions we make comparisons with results obtained from the conventional origin-dependent method. Since the gauge problem has been eliminated in the new theory, effects of basis set extensions may be studied using any origin. This is not the case in the conventional approach where the basis set effect is critically dependent upon the chosen origin.