Restricted density-functional linear response theory calculations of electronic g-tensors

Zilvinas Rinkevicius; Lyudmyla Telyatnyk; Pawel Salek; Olav Vahtras; Hans Ågren

doi:10.1063/1.1620497

Restricted density-functional linear response theory calculations of electronic g-tensors

Zilvinas Rinkevicius
, Lyudmyla Telyatnyk
, Pawel Salek
, Olav Vahtras
, Hans Ågren^*

^*Corresponding author for this work

KTH Royal Institute of Technology

Research output: Contribution to journal › Article › peer-review

32 Scopus citations

Abstract

A spin restricted DFT linear response theory was implemented for calculations of electronic g-tensors of paramagnetic molecules. The proposed restricted methodology was first applied for electronic g-tensor calculations of a set of main group organic radicals and was compared to the results from MR-CI calculations. The RDFT-LR formalism gave g-tensor shifts in slightly better agreement with MR-CI than the corresponding unrestricted calculations.

Original language	English
Pages (from-to)	10489-10496
Number of pages	8
Journal	Journal of Chemical Physics
Volume	119
Issue number	20
DOIs	https://doi.org/10.1063/1.1620497
State	Published - 22 Nov 2003
Externally published	Yes

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10.1063/1.1620497

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AU - Vahtras, Olav

AU - Ågren, Hans

PY - 2003/11/22

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AB - A spin restricted DFT linear response theory was implemented for calculations of electronic g-tensors of paramagnetic molecules. The proposed restricted methodology was first applied for electronic g-tensor calculations of a set of main group organic radicals and was compared to the results from MR-CI calculations. The RDFT-LR formalism gave g-tensor shifts in slightly better agreement with MR-CI than the corresponding unrestricted calculations.

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M3 - 文章

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Restricted density-functional linear response theory calculations of electronic g-tensors

Abstract

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