This article was accepted into the corpus but its outbound wikilinks were never NER-processed — typical at the deepest BFS hop or when the run's entity cap was reached. No expansion funnel to show.
| ORCA (computational chemistry) | |
|---|---|
| Name | ORCA |
| Developer | Max Planck Institute for Coal Research; F. Neese |
| Released | 1999 |
| Latest release | 5.x series |
| Programming language | Fortran; C++ |
| Operating system | Linux; Microsoft Windows; macOS |
| Genre | Computational chemistry; Quantum chemistry |
| License | Academic freeware; commercial licenses |
ORCA (computational chemistry) ORCA is a quantum chemistry software package developed primarily at the Max Planck Institute for Coal Research and by Frank Neese. It provides electronic structure methods for molecular systems enabling researchers at institutions such as the Max Planck Society, University of Oxford, Harvard University, and Massachusetts Institute of Technology to simulate spectroscopic, catalytic, and electronic properties. ORCA is widely used alongside packages like Gaussian (software), NWChem, Q-Chem, GAMESS (US), and Molpro in studies involving transition metals, lanthanides, and organic chromophores.
ORCA implements a spectrum of ab initio and density functional theory approaches used by scientists affiliated with Max Planck Society, University of California, Berkeley, Stanford University, Princeton University, and University of Cambridge. The program targets calculations relevant to experimental groups at Brookhaven National Laboratory, Argonne National Laboratory, Lawrence Berkeley National Laboratory, ETH Zurich, and École Normale Supérieure. It supports spectroscopy simulations sought by researchers linked to European Synchrotron Radiation Facility, Diamond Light Source, SOLEIL, ESRF, and ISIS Neutron and Muon Source while interfacing with visualization tools developed at Lawrence Livermore National Laboratory and Riken. The user base includes academics from Columbia University, University of Tokyo, Peking University, Tsinghua University, and University of Toronto.
Development began in the late 1990s under the stewardship of Frank Neese at the Max Planck Institute for Chemical Energy Conversion and the Max Planck Institute for Coal Research, paralleling advances by groups at IBM Research, Bell Labs, Los Alamos National Laboratory, Sandia National Laboratories, and Bellcore. Early versions were influenced by methodologies from researchers at University of Georgia, University of Minnesota, University of Illinois Urbana-Champaign, University of Michigan, and Cornell University. Major expansions occurred in collaboration with groups at University of Barcelona, University of Basel, Karlsruhe Institute of Technology, University of Oxford, and University of Leipzig. ORCA's growth has been cited in work from Nobel laureates associated with Harvard University, California Institute of Technology, and Princeton University who advanced quantum chemical theory.
ORCA offers methods and modules that are used by teams at Max Planck Institute for Chemical Physics of Solids, CERN, NASA Ames Research Center, European Molecular Biology Laboratory, and Scripps Research. Capabilities include density functional theory popularized by researchers at Johns Hopkins University, ab initio methods used at Imperial College London, and coupled cluster techniques developed by groups at University of Florida, Rutgers University, and University of Wisconsin–Madison. It can simulate spectroscopies relevant to experiments at National Institute of Standards and Technology, Daresbury Laboratory, and Australian National University. ORCA interfaces with basis set libraries and libraries maintained by NIST, BASF, Bayer, Pfizer, and Roche researchers for chemical modeling in industrial contexts.
ORCA implements algorithms and approximations developed in collaboration with scientists from University of Erlangen–Nuremberg, University of Göttingen, University of Stuttgart, Technical University of Munich, Max Planck Institute for Chemical Physics of Solids, and Fritz Haber Institute. Methods include hybrid density functionals related to advances at Weizmann Institute of Science, range-separated functionals from Trinity College Dublin research, multireference approaches used by groups at University of California, San Diego, and relativistic treatments tied to work at Trinity College Dublin and Stockholm University. Implementations leverage parallel computing strategies similar to those at Argonne National Laboratory and Oak Ridge National Laboratory and linear-scaling techniques used by teams at University of Copenhagen and KTH Royal Institute of Technology.
Benchmark studies comparing ORCA to software used at Lawrence Livermore National Laboratory, Rutherford Appleton Laboratory, Forschungszentrum Jülich, Los Alamos National Laboratory, and Brookhaven National Laboratory show competitive accuracy for thermochemistry, kinetics, and spectroscopy. Performance evaluations by researchers at EPFL, Imperial College London, University of Warwick, Max Planck Institute for Biophysical Chemistry, and University of Manchester highlight efficiency on multicore systems similar to clusters at CERN and Jülich Research Centre. Comparative benchmarks involving hardware from Intel Corporation, NVIDIA, AMD, ARM Holdings, and IBM demonstrate scaling characteristics for density functional and coupled cluster calculations.
ORCA is distributed under academic freeware terms used by many groups at Max Planck Society and commercial licensing arrangements adopted by industry partners such as BASF, DSM, Evonik Industries, Dow Chemical Company, and 3M. Availability has been coordinated with European institutions like Humboldt University of Berlin and University of Vienna as well as North American collaborators at MIT and Caltech. Training and workshops occur in collaboration with conferences hosted by American Chemical Society, Royal Society of Chemistry, Gordon Research Conferences, European Chemical Society, and IUPAC.
ORCA has been used in studies of catalysis by researchers at ETH Zurich, University of California, Santa Barbara, Yale University, University of Chicago, and Columbia University; photochemistry investigations by groups at University of Barcelona, University of Geneva, University of Strasbourg, University of Milan, and University of Munich; and bioinorganic modeling by teams at Max Planck Institute for Chemical Energy Conversion, University of Oxford, University of Cambridge, University of Basel, and University of Zurich. Case studies include mechanistic work related to projects at Los Alamos National Laboratory, Argonne National Laboratory, Pacific Northwest National Laboratory, Sandia National Laboratories, and Brookhaven National Laboratory.
Category:Computational chemistry software