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Frank Neese
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The ORCA program system
F Neese
Wiley Interdisciplinary Reviews: Computational Molecular Science 2 (1), 73-78, 2012
117162012
Software update: the ORCA program system, version 4.0
F Neese
Wiley Interdisciplinary Reviews: Computational Molecular Science 8 (1), e1327, 2018
6021*2018
Wiley interdiscip
F Neese
Rev.: Comput. Mol. Sci 2 (1), 73-78, 2012
32132012
Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A ‘chain-of-spheres’ algorithm for the Hartree–Fock exchange
F Neese, F Wennmohs, A Hansen, U Becker
Chemical Physics 356 (1-3), 98-109, 2009
24442009
The ORCA quantum chemistry program package
F Neese, F Wennmohs, U Becker, C Riplinger
The Journal of chemical physics 152 (22), 2020
21652020
Geometric and electronic structure/function correlations in non-heme iron enzymes
EI Solomon, TC Brunold, MI Davis, JN Kemsley, SK Lee, N Lehnert, ...
Chemical reviews 100 (1), 235-350, 2000
19112000
ORCA-an ab initio
F Neese
Density Functional and Semiempirical program package 3 (1), 2008
1535*2008
An efficient and near linear scaling pair natural orbital based local coupled cluster method
C Riplinger, F Neese
The Journal of chemical physics 138 (3), 2013
15192013
Natural triple excitations in local coupled cluster calculations with pair natural orbitals
C Riplinger, B Sandhoefer, A Hansen, F Neese
The Journal of chemical physics 139 (13), 2013
14642013
All-electron scalar relativistic basis sets for third-row transition metal atoms
DA Pantazis, XY Chen, CR Landis, F Neese
Journal of chemical theory and computation 4 (6), 908-919, 2008
12582008
Prediction of molecular properties and molecular spectroscopy with density functional theory: From fundamental theory to exchange-coupling
F Neese
Coordination Chemistry Reviews 253 (5-6), 526-563, 2009
11682009
An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix
F Neese
Journal of computational chemistry 24 (14), 1740-1747, 2003
9772003
X-ray emission spectroscopy evidences a central carbon in the nitrogenase iron-molybdenum cofactor
KM Lancaster, M Roemelt, P Ettenhuber, Y Hu, MW Ribbe, F Neese, ...
Science 334 (6058), 974-977, 2011
9212011
Sparse maps—A systematic infrastructure for reduced-scaling electronic structure methods. II. Linear scaling domain based pair natural orbital coupled cluster theory
C Riplinger, P Pinski, U Becker, EF Valeev, F Neese
The Journal of chemical physics 144 (2), 2016
8652016
Efficient and accurate approximations to the molecular spin-orbit coupling operator and their use in molecular g-tensor calculations
F Neese
The Journal of chemical physics 122 (3), 2005
7572005
An overlap fitted chain of spheres exchange method
R Izsák, F Neese
The Journal of chemical physics 135 (14), 2011
7562011
Calculation of Solvent Shifts on Electronic g-Tensors with the Conductor-Like Screening Model (COSMO) and Its Self-Consistent Generalization to Real Solvents …
S Sinnecker, A Rajendran, A Klamt, M Diedenhofen, F Neese
The Journal of Physical Chemistry A 110 (6), 2235-2245, 2006
6852006
Prediction and interpretation of the 57Fe isomer shift in Mössbauer spectra by density functional theory
F Neese
Inorganica Chimica Acta 337, 181-192, 2002
6712002
Prediction of electron paramagnetic resonance g values using coupled perturbed Hartree–Fock and Kohn–Sham theory
F Neese
The Journal of Chemical Physics 115 (24), 11080-11096, 2001
6622001
Exploring the accuracy limits of local pair natural orbital coupled-cluster theory
DG Liakos, M Sparta, MK Kesharwani, JML Martin, F Neese
Journal of chemical theory and computation 11 (4), 1525-1539, 2015
6252015
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