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Ab initio calculation of magnetic properties by the “direct” IGLO method

✍ Scribed by Ulrich Meier; Christoph Van Wüllen; Michael Schindler

Publisher
John Wiley and Sons
Year
1992
Tongue
English
Weight
807 KB
Volume
13
Category
Article
ISSN
0192-8651

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✦ Synopsis

A direct method for the ab initio calculation of the magnetic susceptibility and chemical shielding tensors based on the individual gauge for localized molecular orbitals (IGLO) formalism is introduced. "Direct" in this context means we avoid storing the two-electron repulsion integrals in favor of recalculating them whenever necessary. In codunction with the Direct-SCF package TURBOMOLE Direct IGLO (DIGLO) permits calculation of magnetic second-order properties for large molecules by minimizing peripheral disc storage requirements. The size of the molecules to be treated is limited only by the amount of CPU time available. The performance of DIGLO is demonstrated for some selected examples.

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