The core part of the program system COLUMBUS allows highly efficient calculations using variational multireference (MR) methods in the framework of configuration interaction with single and double excitations (MR-CISD) and averaged quadratic coupled-cluster calculations (MR-AQCC), based on uncontracted sets of configurations and the graphical unitary group approach (GUGA). The availability of analytic MR-CISD and MR-AQCC energy gradients and analytic nonadiabatic couplings for MR-CISD enables exciting applications including, e.g., investigations of π-conjugated biradicaloid compounds, calculations of multitudes of excited states, development of diabatization procedures, and furnishing the electronic structure information for on-the-fly surface nonadiabatic dynamics. With fully variational uncontracted spin-orbit MRCI, COLUMBUS provides a unique possibility of performing high-level calculations on compounds containing heavy atoms up to lanthanides and actinides. Crucial for carrying out all of these calculations effectively is the availability of an efficient parallel code for the CI step. Configuration spaces of several billion in size now can be treated quite routinely on standard parallel computer clusters. Emerging developments in COLUMBUS, including the all configuration mean energy multiconfiguration self-consistent field method and the graphically contracted function method, promise to allow practically unlimited configuration space dimensions. Spin density based on the GUGA approach, analytic spin-orbit energy gradients, possibilities for local electron correlation MR calculations, development of general interfaces for nonadiabatic dynamics, and MRCI linear vibronic coupling models conclude this overview.

Air Force Research Laboratory Wright Patterson Air Force Base Ohio 45433 USA

Aix Marseille University CNRS ICR Marseille France

Biomedical Informatics and Data Science Frederick National Laboratory for Cancer Research Frederick Maryland 21702 USA

Chemical Sciences and Engineering Division Argonne National Laboratory Lemont Illinois 60439 USA

Departamento de Física Instituto Tecnológico de Aeronáutica São José dos Campos 12228 900 São Paulo Brazil

Departamento de Química Instituto Militar de Engenharia Rio de Janeiro RJ 22290 270 Brazil

Departamento de Química Instituto Tecnológico de Aeronáutica São José dos Campos 12228 900 São Paulo Brazil

Department of Chemistry and Biochemistry Gonzaga University Spokane Washington 99258 USA

Department of Chemistry and Biochemistry Texas Tech University Lubbock Texas 79409 USA

Department of Chemistry and Biochemistry The Ohio State University Columbus Ohio 43210 USA

Department of Chemistry Georgetown University 37th and O Streets NW Washington DC 20057 1227 USA

Department of Chemistry Gottwald Center for the Sciences University of Richmond Richmond Virginia 23173 USA

Department of Chemistry Johns Hopkins University 3400 N Charles Street Baltimore Maryland 21218 USA

Department of Chemistry Loughborough University Loughborough LE11 3TU United Kingdom

Department of Chemistry Temple University 1901 N 13th St Philadelphia Pennsylvania 19122 USA

ELTE Eötvös Loránd University Institute of Chemistry Budapest Hungary

Indian Institute of Engineering Science and Technology Shibpur Howrah India

Institute for Advanced Simulation Jülich Supercomputing Centre Forschungszentrum Jülich Jülich 52428 Germany

Institute of Organic Chemistry and Biochemistry v v i The Czech Academy of Sciences Flemingovo nám 2 160610 Prague 6 Czech Republic

Institute of Theoretical Chemistry Faculty of Chemistry University of Vienna Währinger Straße 17 1090 Vienna Austria

Laser and Optics Research Center Department of Physics US Air Force Academy Colorado 80840 USA

Office of the Chancellor and Department of Chemical and Biomolecular Engineering University of California Los Angeles Box 951405 Los Angeles California 90095 1405 USA

PRKK LLC 1424 NW Coconut LN Stuart Florida 34994 USA

School of Pharmaceutical Sciences and Technology Tianjin University Tianjin 300072 People's Republic of China

Stanford Research Computing Center Stanford University 255 Panama Street Stanford California 94305 USA

Universidade Federal da Paraíba 58059 900 João Pessoa PB Brazil

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COLUMBUS─An Efficient and General Program Package for Ground and Excited State Computations Including Spin-Orbit Couplings and Dynamics