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arXiv · 2010.06042

Benchmarking density functional approximations for diamagnetic and paramagnetic molecules in nonuniform magnetic fields

Sangita Sen·Erik I. Tellgren
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Abstract

In this paper, correlated studies on a test set of 36 small molecules are carried out with both wavefunction (HF, MP2, CCSD) and density functional (LDA, KT3, cTPSS, cM06-L) methods. The effect of correlation on exotic response properties such as molecular electronic anapole susceptibilities is studied and the performance of the various density functional approximations are benchmarked against CCSD and/or MP2. Atoms and molecules are traditionally classified into `diamagnetic' and `paramagnetic' based on their isotropic response to uniform magnetic fields. However, in this paper we propose a more fine-grained classification of molecular systems on the basis of their response to generally non-uniform magnetic fields. The relation of orientation to different qualitative responses is also considered.

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Sangita Sen, Erik I. Tellgren. 2020-10-12. Benchmarking density functional approximations for diamagnetic and paramagnetic molecules in nonuniform magnetic fields. https://arxiv.org/abs/2010.06042

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