Latest release April 2021: GronOR 21.04 The GronOR project is a collaboration of the Theoretical Chemistry group of the University of Groningen in Groningen, the Netherlands, the National Center for Computational Sciences at the Oak Ridge National Laboratory in Oak Ridge, Tennessee, USA, and the Quantum Chemistry group of the University Rovira i Virgili in Tarragona, Spain. GronOR is an open-source non-orthogonal configuration interaction program that can be effectively used on computers ranging from laptops to supercomputers, but was specifically designed for production use on the largest massively parallel accelerated leadership supercomputers for open science, such as Summit, the 200 PF and fastest US supercomputer at the Oak Ridge Leadership Computing Facility (OLCF) in Oak Ridge, TN, and Juwels-Booster, the 70 PF and fastest European supercomputer at the Jülich Forschungszentrum (JFZ) in Jülich, Germany. GronOR version 21.04 (2021) is the current release with many performance optimizations. GronOR version 3.0 (2020) was the third release, interfaced to OpenMolcas for orbital coefficients and two-electron integrals based on OpenMolcas canocial ordering, and fully ported to NVIDIA GPU accelerators. GronOR version 2.0 (2018) was the second release based on using labeled integrals and filtering of near-zero integrals. GronOR version 1.0 (2016) was the first release that was interfaced to Gamess-UK and based on the two-electron integral ordering in Gamess-UK and SYMOL. GronOR can be downloaded from the git repository at https://gitlab.com/gronor/gronor. Please cite the following reference when publishing results obtained using GronOR: T. P. Straatsma, R. Broer, S. Faraji, R. W. A. Havenith, L. E. Aguilar Suarez, R. K. Kathir, M. Wibowo, and C.de Graaf, "GronOR: Massively parallel and GPU-accelerated non-orthogonal configuration interaction for large molecular systems", Journal of Chemical Physics, 152 (2020), https://doi.org/10.1063/1.5141358 GronOR is made available as open source software under the Apache License Version 2.0 (http://www.apache.org/licenses/LICENSE-2.0) and any use of the software has to be in compliance with this license. Unless required by applicable law or agreed to in writing, software distributed under the license is distributed on an ‘as is’ bases, without warranties or conditions of any kind, either express or implied. See the license for the specific language governing permissions and limitations under the license. GronOR is copyright of the University of Groningen
Latest release April 2021: GronOR 21.04 The GronOR project is a collaboration of the Theoretical Chemistry group of the University of Groningen in Groningen, the Netherlands, the National Center for Computational Sciences at the Oak Ridge National Laboratory in Oak Ridge, Tennessee, USA, and the Quantum Chemistry group of the University Rovira i Virgili in Tarragona, Spain. GronOR is an open-source non-orthogonal configuration interaction program that can be effectively used on computers ranging from laptops to supercomputers, but was specifically designed for production use on the largest massively parallel accelerated leadership supercomputers for open science, such as Summit, the 200 PF and fastest US supercomputer at the Oak Ridge Leadership Computing Facility (OLCF) in Oak Ridge, TN, and Juwels-Booster, the 70 PF and fastest European supercomputer at the Jülich Forschungszentrum (JFZ) in Jülich, Germany. GronOR version 21.04 (2021) is the current release with many performance optimizations. GronOR version 3.0 (2020) was the third release, interfaced to OpenMolcas for orbital coefficients and two-electron integrals based on OpenMolcas canocial ordering, and fully ported to NVIDIA GPU accelerators. GronOR version 2.0 (2018) was the second release based on using labeled integrals and filtering of near- zero integrals. GronOR version 1.0 (2016) was the first release that was interfaced to Gamess-UK and based on the two- electron integral ordering in Gamess-UK and SYMOL. GronOR can be downloaded from the git repository at https://gitlab.com/gronor/gronor. Please cite the following reference when publishing results obtained using GronOR: T. P. Straatsma, R. Broer, S. Faraji, R. W. A. Havenith, L. E. Aguilar Suarez, R. K. Kathir, M. Wibowo, and C.de Graaf, "GronOR: Massively parallel and GPU-accelerated non-orthogonal configuration interaction for large molecular systems", Journal of Chemical Physics, 152 (2020), https://doi.org/10.1063/1.5141358 GronOR is made available as open source software under the Apache License Version 2.0 (http://www.apache.org/licenses/LICENSE-2.0) and any use of the software has to be in compliance with this license. Unless required by applicable law or agreed to in writing, software distributed under the license is distributed on an ‘as is’ bases, without warranties or conditions of any kind, either express or implied. See the license for the specific language governing permissions and limitations under the license. GronOR is copyright of the University of Groningen
GronOR
GronOR

Collaboration of the University of Groningen, Oak Ridge National Laboratory and University Rovira i Virgili