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

1992; Wiley; Volume: 13; Issue: 5 Linguagem: Inglês

10.1002/jcc.540130503

1096-987X

Ulrich Meier, Christoph van Wüllen, Michael Schindler,

Advanced Chemical Physics Studies

Abstract 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.