Short list of related research groups and softwares

A Few Computational Chemistry Groups working on related topics

• Adèle D. Laurent Group - Laboratoire CEISAM, University of Nantes, France.
• Benedetta Mennucci Group - MoLECoLab - Department of Chemistry, University of Pisa, Italy.
• Bern Kohler Group - Department of Chemistry & Biochemistry, The Ohio State University, Columbus, USA.
• Carlos E. Crespo-Hernández Group - Department of Chemistry, Case Western Reserve University, Cleveland, Ohio, USA.
• Daniel Roca-Sanjuán Group - Quantum Chemistry for the Excited State, Institute of Molecular Science, University of Valencia, Spain.
• Felix Plasser Group - COMP-PHOTO-CHEM, Department of Chemistry, Loughborough University, United Kingdom.
• Hans Lischka Group - Department of Chemistry and Biochemistry, Texas Tech University, USA.
• Igor Schapiro Group - The Hebrew University of Jerusalem, Israel.
• Inés Corral Pérez Group - Chemistry Department, Universidad Autónoma de Madrid, Spain.
• Josef Michl Group - University of Colorado Boulder, College of Arts and Sciences, Boulder, USA;
  Institute of Organic Chemistry and Biochemistry of Czech Academy of Sciences, Prague, Czech Republic.
• Juan José Nogueira Group - MoBioChem - Modeling Biology and Chemistry, Department of Chemistry, Universidad Autónoma de Madrid, Spain.
• Laura Gagliardi Group - Department of Chemistry, Chicago Center for Theoretical Chemistry, The University of Chicago, USA.
• Leticia González Group - Institute of Theoretical Chemistry, University of Vienna, Austria.
• Lluís Blancafort Group - Institut de Química Computacional i Catàlisi, Facultat de Ciències, Universitat de Girona, Italy.
• Marco Garavelli Group - Dipartimento di Chimica Giacomo Ciamician, Università di Bologna, Italy.
• Mario Barbatti Group - Light and Molecules, Institut de Chimie Radicalaire, Aix-Marseille Universit, France.
• Markus Reiher Group - Laboratorium füer Physikalische Chemie, ETH Zürich, Switzerland.
• Massimo Olivucci Group - Laboratory for Computational Photochemistry and Photobiology, Bowling Green State University, USA; Università di Siena, Italy.
• Michael A. Robb Group - Department of Chemistry, Imperial College London, United Kingdom.
• Philipp Marquetand Group - Institute of Theoretical Chemistry, University of Vienna, Austria.
• Rachel Crespo-Otero Group - Theoretical and Computational Chemistry, Queen Mary University of London, United Kingdom.
• Roald Hoffmann Group - Department of Chemistry and Chemical Biology, Cornell University, Ithaca, NY, USA.
• Roland Lindh Group - Department of Chemistry - BMC, Uppsala University, Sweden.
• Spiridoula Matsika Group - Department of Chemistry, Temple University, Philadelphia, USA.
• Todd Martinez Group - Department of Chemistry, Standorf University, USA.
• Wolfgang Domcke Group - Theoretical Chemistry, Department of Chemistry, Technical University of Munich, Germany.

Softwares

• MOLCAS: Molcas is an ab initio quantum chemistry software package developed by scientists to be used by scientists. The basic philosophy is is to be able to treat general electronic structures for molecules consisting of atoms from most of the periodic table. As such, the primary focus of the package is on multiconfigurational methods (CASPT2//CASSCF) with applications typically connected to the treatment of highly degenerate states. MOLCAS is our main software.
• FIREFLY: freely available ab initio and DFT computational chemistry program.
• COLUMBUS: a free quantum chemistry software for high-level ab initio molecular electronic structure calculations, designed primarily for extended multi-reference (MR) calculations.
• GAMESS: a free program for ab initio molecular quantum chemistry, including HF, ROHF, UHF, GVB, MCSCF, Configuration Interaction, MP2 Theory, Coupled-Cluster approaches, as well as the DFT approximation.
• ORCA: free software including a wide variety of standard quantum chemical methods ranging from semiempirical methods to DFT to single- and multireference correlated ab initio methods. It can also treat environmental and relativistic effects.
• MOLPRO: The emphasis is on highly accurate computations, with extensive treatment of the electron correlation problem through the multiconfiguration-reference CI, coupled cluster, MCSCF, and Perturbation Theory.
• GAUSSIAN: probably the most popular and used quantum chemistry package.