Multi-state formulation of the frozen-density embedding quasi-diabatization approach-Reference-Cited by-同舟云学术

Multi-state formulation of the frozen-density embedding quasi-diabatization approach

Published:2021-11-07 Issue:17 Volume:155 Page:174104
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:J. Chem. Phys.

Author:

Eschenbach Patrick¹,Artiukhin Denis G.²^ORCID,Neugebauer Johannes¹^ORCID

Affiliation:

1. Theoretische Organische Chemie, Organisch-Chemisches Institut and Center for Multiscale Theory and Simulation, Westfälische Wilhelms-Universität Münster, Corrensstraße 40, 48149 Münster, Germany

2. Department of Chemistry, Aarhus Universitet, DK-8000 Aarhus, Denmark

Funder

Marie Skłodowska–Curie Actions

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

https://aip.scitation.org/doi/pdf/10.1063/5.0070486

Reference102 articles.

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4. Ab initio computations of effective exchange integrals for H–H, H–He–H and Mn2O2 complex: comparison of broken-symmetry approaches

5. Magnetic Properties of Organic Molecular Crystals via an Algebraic Heisenberg Hamiltonian. Applications to WILVIW, TOLKEK, and KAXHAS Nitronyl Nitroxide Crystals

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