Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 17, Issue 3, Pages 1480-1496Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.0c01222
Keywords
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Funding
- Research Council of Norway [240674, 287950]
- CoE Hylleraas Centre for Molecular Sciences [262695]
- ERC-STG-2014 Grant [639508]
- European Union's Horizon 2020 Research and Innovation programme under the Marie Sklodowska-Curie grant [745336]
- Norwegian Supercomputing Program (NOTUR) [NN4654K]
- Marie Curie Actions (MSCA) [745336] Funding Source: Marie Curie Actions (MSCA)
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This article explores correlated studies on a test set of 36 small molecules using both wavefunction and density functional methods. The research focuses on the effect of correlation on exotic response properties and benchmarks the performance of density functional approximations against CCSD and/or MP2. A more detailed classification of molecular systems based on their response to generally nonuniform magnetic fields is proposed, with consideration given to the relation of orientation to different qualitative responses.
In this article, 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 article, we propose a more fine-grained classification of molecular systems on the basis of their response to generally nonuniform magnetic fields. The relation of orientation to different qualitative responses is also considered.
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