4.7 Article

Calculation of the EPR g-tensor from auxiliary density functional theory

Journal

JOURNAL OF CHEMICAL PHYSICS
Volume 152, Issue 1, Pages -

Publisher

AMER INST PHYSICS
DOI: 10.1063/1.5130174

Keywords

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Funding

  1. PRODEP-NPTC-2016 Project [1299]
  2. CONACYT [248884]

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The working equations for the calculation of the electron paramagnetic resonance (EPR) g-tensor within the framework of the auxiliary density functional theory (ADFT) are presented. The scheme known as gauge including atomic orbitals (GIAOs) is employed to treat the gauge origin problem. This ADFT-GIAO formulation possesses an inherent high computational performance, allowing for the calculation of the EPR g-tensor of molecules containing some hundreds of atoms in reasonable computational time employing moderate computational resources. The effect of the use of a gauge independent auxiliary density on the quality of the g-tensor calculation for the evaluation of the exchange-correlation contribution is analyzed in this work. The best agreement with the experiment is obtained with the BLYP functional (Becke 1988 exchange and Lee-Yang-Parr correlation) in combination with a double-zeta basis set, in particular aug-cc-pVDZ. Furthermore, models of endohedral fullerenes N@C-n, with n = {60, 70, 100, 180, 240}, were used for benchmarking its computational performance.

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