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Ab initio calculation of magnetic properties by the “direct” IGLO method
Author(s) -
Meier Ulrich,
Van Wüllen Christoph,
Schindler Michael
Publication year - 1992
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540130503
Subject(s) - ab initio , formalism (music) , chemistry , atomic orbital , ab initio quantum chemistry methods , molecule , context (archaeology) , molecular orbital , computational chemistry , electron , molecular physics , physics , quantum mechanics , art , musical , paleontology , organic chemistry , visual arts , biology
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.