Development and Application of a Complete Active Space Spin-Orbit Configuration Interaction Program Designed for Single Molecule Magnets

Autor: Andreas Heimermann, Tilmann Bodenstein, Karin Fink, Christoph van Wüllen

Publikováno v: ChemPhysChem, 23 (1), 933–944

We present a spin-orbit configuration interaction program which has been tailored for the description of the magnetic properties of polynuclear metal complexes with partially filled d- and f-shells. The spin-orbit operators are directly included in t

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8bb5f4fd6d3f6de918d2d1690fe42809
http://hdl.handle.net/10852/92753

A Fock-operator complete active space self-consistent field (CAS-SCF) method combined with frozen-density embedding

Autor: Tilmann Bodenstein, Nils Schieschke, Sebastian Höfener

Publikováno v: The Journal of chemical physics. 154(8)

We report the implementation of a Fock-operator complete-active space self-consistent field (CAS-SCF) method combined with frozen-density embedding (FDE) into the KOALA quantum-chemistry program. The implementation is based on configuration interacti

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0feb0a22b5d229d4a72b9c84a3611f74
https://pubmed.ncbi.nlm.nih.gov/33639751

Guaranteed convergence for a class of coupled-cluster methods based on Arponen's extended theory

Autor: Tilmann Bodenstein, Simen Kvaal, Andre Laestadius

Publikováno v: Molecular Physics

A wide class of coupled-cluster methods is introduced, based on Arponen's extended coupled-cluster theory. This class of methods is formulated in terms of a coordinate transformation of the cluster operators. The mathematical framework for the error

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8e344de4532d086c268cc321fc4382d6
http://hdl.handle.net/10852/85350

Field-Induced Co(II) Single-Ion Magnets with mer-Directing Ligands but Ambiguous Coordination Geometry

Autor: Yan Peng, Valeriu Mereacre, Annie K. Powell, Yi-Quan Zhang, Tilmann Bodenstein, Christopher E. Anson, Karin Fink

Publikováno v: Peng, Y, Mereacre, V, Anson, C E, Zhang, Y, Bodenstein, T, Fink, K & Powell, A K 2017, ' Field-Induced Co(II) Single-Ion Magnets with mer-Directing Ligands but Ambiguous Coordination Geometry ', Inorganic Chemistry, vol. 56, no. 11, pp. 6056-6066 . https://doi.org/10.1021/acs.inorgchem.6b02743

Three air-stable Co(II) mononuclear complexes with different aromatic substituents have been prepared and structurally characterized by single-crystal X-ray diffraction. The mononuclear complexes [Co(H2L1)2]·2THF (1), [Co(HL2)2] (2), and [Co(H2L3)2]

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a4a632942b11720aab93f2264bc23c46
https://doi.org/10.1021/acs.inorgchem.6b02743

Magnetic anisotropy in trigonal planar Fe(ii) bis(trimethylsilyl)amido complexes of the type [Fe{N(SiMe

Autor: Tilmann, Bodenstein, Andreas, Eichhöfer

Publikováno v: Dalton transactions (Cambridge, England : 2003). 48(41)

Systematic ac (alternating current) magnetic investigations on four new trigonal planar high-spin Fe2+ complexes [Fe{N(SiMe3)2}2L] reveal that complexes which comprise a phosphine or arsine type ligand (L = PPh3, PMe3 and AsPh3) display slow magnetic

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::f587b4a03bf2c676b731d46bac464ced
https://pubmed.ncbi.nlm.nih.gov/31538172