On the calculation of second-order magnetic properties using subsystem approaches in a relativistic framework

Author:

Olejniczak Małgorzata12345,Bast Radovan6789,Pereira Gomes André Severo12345ORCID

Affiliation:

1. Université de Lille

2. CNRS

3. UMR 8523 – PhLAM – Physique des Lasers

4. Atomes et Molécules

5. F-59000 Lille

6. High Performance Computing Group

7. UiT The Arctic University of Norway

8. N-9037 Tromsø

9. Norway

Abstract

The implementation of second-order magnetic properties in a frozen density embedding scheme in a four component relativistic framework is outlined and applied to model H2X–H2O systems (X = Se, Te, Po).

Funder

Ministère de l'Education Nationale, de l'Enseignement Superieur et de la Recherche

Centre National de la Recherche Scientifique

Agence Nationale de la Recherche

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

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