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Digitale Medien

Ab initio calculation of magnetic properties by the “direct” IGLO methodDedicated to Prof. K.H. Büchel on the occasion of his 60th birthday. (1992)

Meier, Ulrich ; Van Wüllen, Christoph ; Schindler, Michael

New York, NY [u.a.] : Wiley-Blackwell

Journal of Computational Chemistry 13 (1992), S. 551-559

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Details

ISSN: 0192-8651

Schlagwort(e): Computational Chemistry and Molecular Modeling ; Biochemistry

Quelle: Wiley InterScience Backfile Collection 1832-2000

Thema: Chemie und Pharmazie , Informatik

Notizen: 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 conjunction 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.

Zusätzliches Material: 5 Ill.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1002/jcc.540130503

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