Search Results

A Perspective on the Future of Quantum Chemical Software: The Example of the ORCA Program Package

by Neese, Frank
Published in Faraday Discussions (2024)

The SHARK integral generation and digestion system

by Neese, Frank
Published in Journal of Computational Chemistry (2022)

Software update: the ORCA program system, version 4.0

by Neese, Frank
Published in WIREs Computational Molecular Science (2017)

Calculation of the zero-field splitting tensor on the basis of hybrid density functional and Hartree-Fock theory

by Neese, Frank
Published in The Journal of Chemical Physics (2007)

Software update: The ORCA program system—Version 5.0

by Neese, Frank
Published in WIREs Computational Molecular Science (2022)

The ORCA program system

by Neese, Frank
Published in WIREs Computational Molecular Science (2011)

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, Miquel, Neese, Frank
Published in Journal of Computational Chemistry (2019)

Performance of modern density functional theory for the prediction of hyperfine structure: meta-GGA and double hybrid functionals

by Neese, Frank, Kirchner, Barbara, Kossmann, Simone
Published in Molecular Physics (2008)

Performance of modern density functional theory for the prediction of hyperfine structure: meta-GGA and double hybrid functionals

by Neese, Frank, Kirchner, Barbara, Kossmann, Simone
Published in Molecular Physics (2008)

Approximations of density matrices in N-electron valence state second-order perturbation theory (NEVPT2). I. Revisiting the NEVPT2 construction

by Guo, Yang, Sivalingam, Kantharuban, Neese, Frank
Published in The Journal of Chemical Physics (2021)

Revisiting the Mössbauer Isomer Shifts of the FeMoco Cluster of Nitrogenase and the Cofactor Charge

by Bjornsson, Ragnar, Neese, Frank, DeBeer, Serena
Published in Inorganic Chemistry (2017)

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

by Garcia‐Ratés, Miquel, Becker, Ute, Neese, Frank
Published in Journal of Computational Chemistry (2021)

The ORCA quantum chemistry program package

by Neese, Frank, Wennmohs, Frank, Becker, Ute, Riplinger, Christoph
Published in The Journal of Chemical Physics (2020)

Accurate thermochemistry from a parameterized coupled-cluster singles and doubles model and a local pair natural orbital based implementation for applications to larger systems

by Huntington, Lee M. J., Hansen, Andreas, Neese, Frank, Nooijen, Marcel
Published in The Journal of Chemical Physics (2012)

Code generation in ORCA: progress, efficiency and tight integration

by Lechner, Marvin H., Papadopoulos, Anastasios, Sivalingam, Kantharuban, Auer, Alexander A., Koslowski, Axel, Becker, Ute, Wennmohs, Frank, Neese, Frank
Published in Physical Chemistry Chemical Physics (2024)

NAMD goes quantum: An integrative suite for QM/MM simulations

by Melo, Marcelo C. R., Bernardi, Rafael C., Rudack, Till, Scheurer, Maximilian, Riplinger, Christoph, Phillips, James C., Maia, Julio D. C., Rocha, Gerd B., Ribeiro, João V., Stone, John E., Neese, Frank, Schulten, Klaus, Luthey-Schulten, Zaida
Published in Nature Methods (2018)

Selected Aspects of Enzymatic Catalytic Activity Studied by Theoretical Methods and Implementation of the Analytic Second Derivatives of Hartree-Fock and Hybrid Density Functional...

by Bykov, Dmytro
Published 2014

Insights into Biomolecular Structure from Theoretical Spectroscopy

by Riplinger, Christoph
Published 2011

Development of Efficient and Accurate Approximations to Single Reference Correlation Methods using Pair Natural Orbitals

by Hansen, Andreas
Published 2012

Internally Contracted Multireference Coupled-Cluster Theories With Automated Code Generation

by Lechner, Marvin Harald
Published in Molecular Physics (2023)