Frank Neese

The ORCA program system

Software update: the ORCA program system, version 4.0

The ORCA quantum chemistry program package

Software update: The <scp>ORCA</scp> program system—Version 5.0

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

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

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

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

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

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

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

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