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-ζ basis set, in particular aug-cc-pVDZ. Furthermore, models of endohedral fullerenes N@Cn, with n = {60, 70, 100, 180, 240}, were used for benchmarking its computational performance.

中文翻译：

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根据辅助密度泛函理论计算EPR g张量。

提出了在辅助密度泛函理论（ADFT）框架内计算电子顺磁共振（EPR）g张量的工作方程。该方案被称为包含原子轨道的量规（GIAO），用于处理量规起源问题。这种ADFT-GIAO公式具有固有的高计算性能，允许使用适度的计算资源在合理的计算时间内计算出包含数百个原子的分子的EPR g张量。在这项工作中，分析了使用量规无关的辅助密度对g张量计算质量的影响，以评估交换相关贡献。与BLYP功能（Becke 1988交换和Lee-Yang-Parr相关性）结合双ζ基集（尤其是aug-cc-pVDZ）可获得与实验的最佳一致性。此外，使用n = {60、70、100、180、240}的内面富勒烯N @ Cn模型来基准化其计算性能。