Frank Neese

Research interests

Publications

• Software Update: The ORCA Program System—Version 6.0

  Wiley Interdisciplinary Reviews Computational Molecular Science · 2025 · 10.1002/wcms.70019

• DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science

  Physical Chemistry Chemical Physics · 2022 · https://doi.org/10.1039/d2cp02827a

• Software update: The ORCA program system—Version 5.0

  Wiley Interdisciplinary Reviews Computational Molecular Science · 2022 · https://doi.org/10.1002/wcms.1606

• Nudged Elastic Band Method for Molecular Reactions Using Energy-Weighted Springs Combined with Eigenvector Following

  Journal of Chemical Theory and Computation · 2021 · https://doi.org/10.1021/acs.jctc.1c00462

• The ORCA quantum chemistry program package

  The Journal of Chemical Physics · 2020 · https://doi.org/10.1063/5.0004608

• Communication: An improved linear scaling perturbative triples correction for the domain based local pair-natural orbital based singles and doubles coupled cluster method [DLPNO-CCSD(T)]

  The Journal of Chemical Physics · 2018 · 10.1063/1.5011798

• A linear cobalt(II) complex with maximal orbital angular momentum from a non-Aufbau ground state

  Science · 2018 · https://doi.org/10.1126/science.aat7319

• Software update: the ORCA program system, version 4.0

  Wiley Interdisciplinary Reviews Computational Molecular Science · 2017 · https://doi.org/10.1002/wcms.1327

• Sparse maps—A systematic infrastructure for reduced-scaling electronic structure methods. II. Linear scaling domain based pair natural orbital coupled cluster theory

  The Journal of Chemical Physics · 2016 · 10.1063/1.4939030

• A four-coordinate cobalt(II) single-ion magnet with coercivity and a very high energy barrier

  Nature Communications · 2016 · https://doi.org/10.1038/ncomms10467

• Automatic Generation of Auxiliary Basis Sets

  Journal of Chemical Theory and Computation · 2016 · 10.1021/acs.jctc.6b01041

• Exploring the Accuracy Limits of Local Pair Natural Orbital Coupled-Cluster Theory

  Journal of Chemical Theory and Computation · 2015 · https://doi.org/10.1021/ct501129s

• Natural triple excitations in local coupled cluster calculations with pair natural orbitals

  The Journal of Chemical Physics · 2013 · 10.1063/1.4821834

• An efficient and near linear scaling pair natural orbital based local coupled cluster method

  The Journal of Chemical Physics · 2013 · 10.1063/1.4773581

• The ORCA program system

  Wiley Interdisciplinary Reviews Computational Molecular Science · 2011 · https://doi.org/10.1002/wcms.81

• An overlap fitted chain of spheres exchange method

  The Journal of Chemical Physics · 2011 · 10.1063/1.3646921

• X-ray Emission Spectroscopy Evidences a Central Carbon in the Nitrogenase Iron-Molybdenum Cofactor

  Science · 2011 · 10.1126/science.1206445

• Assessment of Orbital-Optimized, Spin-Component Scaled Second-Order Many-Body Perturbation Theory for Thermochemistry and Kinetics

  Journal of Chemical Theory and Computation · 2009 · https://doi.org/10.1021/ct9003299

• All-Electron Scalar Relativistic Basis Sets for Third-Row Transition Metal Atoms

  Journal of Chemical Theory and Computation · 2008 · 10.1021/ct800047t

• Prediction of molecular properties and molecular spectroscopy with density functional theory: From fundamental theory to exchange-coupling

  Coordination Chemistry Reviews · 2008 · 10.1016/j.ccr.2008.05.014

• Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A ‘chain-of-spheres’ algorithm for the Hartree–Fock exchange

  Chemical Physics · 2008 · https://doi.org/10.1016/j.chemphys.2008.10.036

• Double-hybrid density functional theory for excited electronic states of molecules

  The Journal of Chemical Physics · 2007 · https://doi.org/10.1063/1.2772854

• Efficient and accurate approximations to the molecular spin-orbit coupling operator and their use in molecular g-tensor calculations

  The Journal of Chemical Physics · 2005 · 10.1063/1.1829047

• An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix

  Journal of Computational Chemistry · 2003 · 10.1002/jcc.10318

• Geometric and Electronic Structure/Function Correlations in Non-Heme Iron Enzymes

  Chemical Reviews · 1999 · 10.1021/cr9900275

Current projects

No projects listed.