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English

A two-centre implementation of the Douglas-Kroll transformation in relativistic calculations

Published inChemical physics letters, vol. 283, no. 3-4, p. 187-193
Publication date1998
Abstract

An implementation of the Douglas–Kroll (DK) transformation is described within a new relativistic quantum chemistry code, MAGIC, which performs calculations on systems containing heavy atoms. This method reduces the computational cost in terms of memory requirements that are associated with completeness identities in the DK implementation by factorizing the one-electron matrices into smaller ones that depend only on two atoms at a time. Examples are presented.

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GAGLIARDI, Laura et al. A two-centre implementation of the Douglas-Kroll transformation in relativistic calculations. In: Chemical physics letters, 1998, vol. 283, n° 3-4, p. 187–193. doi: 10.1016/S0009-2614(97)01346-8
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ISSN of the journal0009-2614
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