The subtleties of explicitly correlated Z-averaged perturbation theory: Choosing an R12 method for high-spin open-shell molecules

2009 ◽  
Vol 131 (24) ◽  
pp. 244116 ◽  
Author(s):  
Jeremiah J. Wilke ◽  
Henry F. Schaefer
Keyword(s):  
Perturbation Theory ◽  
High Spin ◽  
Open Shell ◽  
Explicitly Correlated

Explicitly correlated RMP2 for high-spin open-shell reference states

2008 ◽  
Vol 128 (15) ◽  
pp. 154103 ◽  
Author(s):  
Gerald Knizia ◽  
Hans-Joachim Werner
Keyword(s):  
High Spin ◽  
Open Shell ◽  
Explicitly Correlated

Symmetry-adapted perturbation theory utilizing density functional description of monomers for high-spin open-shell complexes

2008 ◽  
Vol 129 (8) ◽  
pp. 084101 ◽  
Author(s):  
Piotr S. Żuchowski ◽  
Rafał Podeszwa ◽  
Robert Moszyński ◽  
Bogumił Jeziorski ◽  
Krzysztof Szalewicz
Keyword(s):  
Perturbation Theory ◽  
High Spin ◽  
Density Functional ◽  
Open Shell ◽  
Functional Description

Symmetry-adapted perturbation theory based on unrestricted Kohn-Sham orbitals for high-spin open-shell van der Waals complexes

2012 ◽  
Vol 137 (16) ◽  
pp. 164104 ◽  
Author(s):  
Michał Hapka ◽  
Piotr S. Żuchowski ◽  
Małgorzata M. Szczęśniak ◽  
Grzegorz Chałasiński
Keyword(s):  
Perturbation Theory ◽  
High Spin ◽  
Van Der Waals ◽  
Open Shell ◽  
Van Der Waals Complexes

Dataset of noncovalent intermolecular interaction energy curves for 24 small high-spin open-shell dimers

2021 ◽  
Vol 154 (13) ◽  
pp. 134106
Author(s):  
Katarzyna Madajczyk ◽  
Piotr S. Żuchowski ◽  
Filip Brzȩk ◽  
Łukasz Rajchel ◽  
Dariusz Kȩdziera ◽  
...  
Keyword(s):  
Interaction Energy ◽  
Intermolecular Interaction ◽  
High Spin ◽  
Open Shell ◽  
Intermolecular Interaction Energy

MO-Theoretical Studies on a Model Complex for Deoxymyoglobin

1998 ◽  
Vol 53 (9) ◽  
pp. 755-765
Author(s):  
Christian Kollma ◽  
Sighart F. Fischer ◽  
Michael C. Böhm
Keyword(s):  
High Spin ◽  
Ground State ◽  
High Spin State ◽  
Open Shell ◽  
Spin States ◽  
Hartree Fock ◽  
Intermediate Spin ◽  
Model Complex ◽  
Out Of Plane ◽  
Overlap Method

AbstractThe origin of the displacement of the Fe atom in deoxymyoglobin with respect to the porphyrin plane in the high-spin state is examined by a qualitative molecular orbital (MO) analysis on the extended Hückel level. We find that attachment of a fifth ligand (imidazole in our model complex) to Fe(II)porphyrin favors the out-of-plane shift due to a strengthening of the bonding interaction between Fe and the nitrogen of the imidazole ligand. This results in a high-spin (5 = 2) ground state with Fe shifted out-of-plane for the five-coordinate complex instead of an intermediate spin ground state (5 = 1) with Fe lying in the plane for four-coordinate Fe(II)porphyrin. The relative energies of the different spin states as a function of the distance between Fe and the porphyrin plane are evaluated using an ROHF (restricted open shell Hartree-Fock) version of an INDO (intermediate neglect of differential overlap) method. We observe a level crossing between high-spin and intermediate spin states whereas the low-spin (5 = 0) state remains always higher in energy.

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