GronOR started in 2016 as a collaboration of the Theoretical Chemistry group of the University of Groningen in Groningen, the Netherlands and the National Center for Computational Sciences at the Oak Ridge National Laboratory in Oak Ridge, Tennessee, with the objective of developing massively parallel and accelerated computational chemistry applications. In 2018 the Quantum Chemistry group of the University Rovira i Virgili in Tarragone, Spain joined the partnership. GronOR is a non-orthogonal configuration interaction program for production use on the largest computers for open science, such as Summit, the computing resource of the Oak Ridge Leadership Computing Facility OLCF. GronOR version 1.0 was the first stable release (2016) that was interfaced to Gamess-UK and based on the two- electron integral ordering in Gamess-UK and SYMOL. GronOR version 2.0 was the second stable release (2018) based on using labeled integrals and filtering of near- zero integrals. GronOR version 3.0 is the current release (2020) interfaced to OpenMolcas for orbital coefficients and two- electron integrals, and is fully ported to NVIDIA GPU accelerators. 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 started in 2016 as a collaboration of the Theoretical Chemistry group of the University of Groningen in Groningen, the Netherlands and the National Center for Computational Sciences at the Oak Ridge National Laboratory in Oak Ridge, Tennessee, with the objective of developing massively parallel and accelerated computational chemistry applications. In 2018 the Quantum Chemistry group of the University Rovira i Virgili in Tarragone, Spain joined the partnership. GronOR is a non-orthogonal configuration interaction program for production use on the largest computers for open science, such as Summit, the computing resource of the Oak Ridge Leadership Computing Facility OLCF. GronOR version 1.0 was the first stable release (2016) that was interfaced to Gamess-UK and based on the two- electron integral ordering in Gamess-UK and SYMOL. GronOR version 2.0 was the second stable release (2018) based on using labeled integrals and filtering of near- zero integrals. GronOR version 3.0 is the current release (2020) interfaced to OpenMolcas for orbital coefficients and two-electron integrals, and is fully ported to NVIDIA GPU accelerators. 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