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Issue 19, 2019
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Toward fast and accurate ab initio calculation of magnetic exchange in polynuclear lanthanide complexes

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Abstract

Ab initio calculations of the magnetic exchange in polynuclear lanthanide complexes are very challenging and often not feasible, due to large active spaces, the large number of required states or the necessity to include dynamical correlation into the calculations. We present an approach which allows for the computationally efficient calculation of exchange splittings in polynuclear lanthanide complexes including dynamical correlation. This is achieved by extending the local-density-fitted configuration-averaged Hartree–Fock (LDF-CAHF) method to systems with more than one group of open-shell orbitals (e.g. at different metal atoms) and combining it with linear-scaling many-state pair-natural-orbital complete active space perturbation theory of second order (PNO-CASPT2). In order to assess the performance of the method, we apply it to the asymmetric dinuclear complex [hqH2][Yb2(hq)4(NO3)3]·MeOH (hqH = 8-hydroxyquinoline).

Graphical abstract: Toward fast and accurate ab initio calculation of magnetic exchange in polynuclear lanthanide complexes

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Article information


Submitted
07 Feb 2019
Accepted
24 Apr 2019
First published
24 Apr 2019

Phys. Chem. Chem. Phys., 2019,21, 9769-9778
Article type
Paper

Toward fast and accurate ab initio calculation of magnetic exchange in polynuclear lanthanide complexes

P. P. Hallmen, H. Werner, D. Kats, S. Lenz, G. Rauhut, H. Stoll and J. van Slageren, Phys. Chem. Chem. Phys., 2019, 21, 9769
DOI: 10.1039/C9CP00785G

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