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The Cyclic Cluster Model at Hartree–Fock Level
M. F. Peintinger, T. Bredow. J. Comput. Chem. 2014, 35, 839–846. DOI: 10.1002/jcc.23550 |
The ab initio cyclic cluster model is presented by Michael F. Peintinger and Thomas Bredow on page 839 (DOI: 10.1002/jcc.23550). The similarity between this Γ-point and molecular approaches allows in principle the application of sophisticated post Hartree–Fock methods to solid-state problems. The cover background shows the treatment of four-center integrals of a periodic hydrogen chain within the Wigner–Seitz supercells of the atoms. The foreground shows the unit cell of this system. The results obtained by the conventional supercell model are fully reproduced, as shown by the crystalline orbitals of the H8 cluster.
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Michael F. Peintinger, Johannes Beck and Thomas Bredow, Phys. Chem. Chem. Phys. , 2013, 15, 18702-18709. DOI:10.1039/C3CP53410C.
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| A Geometrical Correction for the Inter- and Intra-Molecular Basis Set Superposition Error in Periodic Density Functional Theory Calculations
Jan Gerit Brandenburg, Maristella Alessio, Bartolomeo Civalleri, Michael F. Peintinger, Thomas Bredow, and Stefan Grimme, J. Phys. Chem. A, 2013 117 (38), 9282-9292.
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Consistent gaussian basis sets of Triple-Zeta valence with polarization quality for solid-State Calculations
MF Peintinger, D Vilela Oliveira, T Bredow, J. Comput. Chem. 34 (6), 451–459. |
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The Reactions of Thianthrene and Selenanthrene with AlCl3: Coordination Complexes, Radical Ions, and Investigations on the Unique Triple‐Decker Molecule (Thianthrene)32+
RT Tjahjanto, Michael F. Peintinger, Thomas Bredow and Johannes Beck
Eur. J. Inorg. Chem. 2012 (22), 3625-3635. |
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Implementation of empirical dispersion corrections to density functional theory for periodic systems
W Reckien, F Janetzko, Michael F. Peintinger, T Bredow, J. Comput. Chem. 33 (25), 2023-2031. |
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