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1

The ORCA quantum chemistry program package

by Neese, F., Wennmohs, F., Becker, U., Riplinger, C.
Published in The Journal of Chemical Physics (2020)

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2

Computational studies of relativistic effects on NMR shieldings using perturbative approaches for spin-orbit coupling

by Hagemann, H.
Published 2020
“...Quantum chemistry deals, inter alia, with the determination of NMR parameters for prediction...”

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Master Thesis
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3

Software update: The ORCA program system—Version 5.0

by Neese, F.
Published in WIREs Computational Molecular Science (2022)
“...Version 5.0 of the ORCA quantum chemistry program suite was released in July 2021. ORCA 5.0...”

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4

The ORCA program system

by Neese, F.
Published in WIREs Computational Molecular Science (2012)
“...ORCA is a general‐purpose quantum chemistry program package that features virtually all modern...”

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5

NAMD goes quantum: an integrative suite for hybrid simulations

by Melo, M., Bernardi, R., Rudack, T., Scheurer, M., Riplinger, C., Phillips, J., Maia, J., Rocha, G., Ribeiro, J., Stone, J., Neese, F., Schulten, K., Luthey-Schulten, Z.
Published in Nature Methods (2018)
“... NAMD and VMD with the quantum chemistry packages ORCA and MOPAC, we created an integrated...”

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6

Efficient implementation of the analytical second derivatives of hartree–fock and hybrid DFT energies within the framework of the conductor‐like polarizable continuum model

by Garcia-Ratés, M., Neese, F.
Published in Journal of Computational Chemistry (2019)
“... polarizable continuum model (C‐PCM) into the ORCA quantum chemistry suite. The calculated vibrational...”

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7

Internally Contracted Multireference Coupled-Cluster Theories With Automated Code Generation

by Lechner, M.
Published 2023
“... is one of the most challenging problems in quantum chemistry, both from a theoretical...”

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Doctoral or Postdoctoral Thesis
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8

Implicit solvation in domain based pair natural orbital coupled cluster (DLPNO-CCSD) theory

by Garcia-Ratés, M., Becker, U., Neese, F.
Published in Journal of Computational Chemistry (2021)
“... in the ORCA quantum chemistry suite. In our implementation, the overhead due to the additional solvent terms...”

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