Latest release January 2024: GronOR 24.01 The GronOR project 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, USA. It now also includes the Quantum Chemistry group of the University Rovira i Virgili in Tarragona, Spain, and the Department of Physical Chemistry of the University of Barcelona in Barcelona, 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 the 200 PF Summit and the 1.7 EF Frontier supercomputers at the Oak Ridge Leadership Computing Facility (OLCF) in Oak Ridge, TN, the 532 PF LUMI supercomputer at CSC, Finland, the 304 PF Leonardo supercomputer at CINECA, Italy, and the 71 PF Juwels-Booster supercomputer at the Jülich Forschungszentrum (JFZ) in Jülich, Germany. GronOR version 24.01 (2024) is the current release ported for AMD GPU offloading using the OpenMP target programming model GronOR version 23.08 (2023) was the sixth release with new features including multipole analysis, and many optimizations and bug fixes GronOR version 22.09 (2022) was the fifth release with new features, including multifragment MEBF support, additional auxiliary programs, a new java-based graphical user interface, performance optimizations, and bug fixes. GronOR version 21.04 (2021) was the fourth 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 canonical 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, A. Sanchez-Mansilla, C. Sousa, and C. de Graaf, “GronOR: Scalable and Accelerated Non-Orthogonal Configuration Interaction for Molecular fragment Wave Functions”, Journal of Chemical Theory and Computation, 18, 3549- 3565 (2022). 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 The GronOR team consists of

Prof. Dr. Ria Broer

Professor Emeritus, Theoretical Chemistry Group, Faculty of Science and Engineering, University of Groningen

Prof. Dr. Carmen Sousa

Professor of Chemistry, Department of Physical Chemistry, University of Barcelona

Prof. Dr. Coen de Graaf

Professor of Chemistry, ICREA, Department of Physical and Inorganic Chemistry, University Rovira i Virgili Honorary Professor of Chemistry, Faraji Theoretical Chemistry Group, University of Groningen

Dr. Tjerk P. Straatsma

Distinguished Research Scientist, National Center for Computational Sciences, Oak Ridge National Laboratory Adjunct Professor of Chemistry, Dixon Theoretical Chemistry Group, University of Alabama

Prof. Dr. Jordi Ribas

Associate Professor, Department of Physical Chemistry, University of Barcelona

Prof. Dr. Xavier López

Associate Professor, University Rovira i Virgili

Aitor Sanchez Mansilla

Graduate Student, University Rovira i Virgili
GronOR
Latest release January 2024: GronOR 24.01 The GronOR project 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, USA. It now also includes the Quantum Chemistry group of the University Rovira i Virgili in Tarragona, Spain, and the Department of Physical Chemistry of the University of Barcelona in Barcelona, 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 the 200 PF Summit and the 1.7 EF Frontier supercomputers at the Oak Ridge Leadership Computing Facility (OLCF) in Oak Ridge, TN, the 532 PF LUMI supercomputer at CSC, Finland, the 304 PF Leonardo supercomputer at CINECA, Italy, and the 71 PF Juwels-Booster supercomputer at the Jülich Forschungszentrum (JFZ) in Jülich, Germany. GronOR version 24.01 (2024) is the current release ported for AMD GPU offloading using the OpenMP target programming model GronOR version 23.08 (2023) was the sixth release with new features including multipole analysis, and many optimizations and bug fixes GronOR version 22.09 (2022) was the fifth release with new features, including multifragment MEBF support, additional auxiliary programs, a new java-based graphical user interface, performance optimizations, and bug fixes. GronOR version 21.04 (2021) was the fourth 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 canonical 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, A. Sanchez-Mansilla, C. Sousa, and C. de Graaf, “GronOR: Scalable and Accelerated Non- Orthogonal Configuration Interaction for Molecular fragment Wave Functions”, Journal of Chemical Theory and Computation, 18, 3549-3565 (2022). 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 The GronOR team consists of

Prof. Dr. Ria Broer

Professor Emeritus, Theoretical Chemistry Group, Faculty of Science and Engineering, University of Groningen

Prof. Dr. Coen de Graaf

Professor of Chemistry, ICREA, Department of Physical and Inorganic Chemistry, University Rovira i Virgili Honorary Professor of Chemistry, Faraji Theoretical Chemistry Group, University of Groningen

Dr. Tjerk P. Straatsma

Distinguished Research Scientist, National Center for Computational Sciences, Oak Ridge National Laboratory Adjunct Professor of Chemistry, Dixon Theoretical Chemistry Group, University of Alabama

Aitor Sanchez Mansilla

Graduate Student, University Rovira i Virgili

Prof. Dr. Carmen Sousa

Professor of Chemistry, Department of Physical Chemistry, University of Barcelona

Prof. Dr. Jordi Ribas

Associate Professor, Department of Physical Chemistry, University of Barcelona

Prof. Dr. Xavier López

Associate Professor, University Rovira i Virgili
GronOR

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