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The COLUMBUS PROGRAMS are a computational chemistry software suite for calculating ab initio molecular electronic structures, designed as a collection of individual programs communicating through files.[1][2] The programs focus on extended multi-reference calculations of atomic and molecular ground and excited states. In addition to standard classes of reference wave functions such as CAS and RAS, calculations can be performed with selected configurations. Some features employ the atomic orbital integrals and gradient routines from the Dalton as well as MOLCAS program suites. COLUMBUS is distributed open-source under the LGPL license.
The COLUMBUS PROGRAMS are frequently used for nonadiabatic problems because of its ability to calculate MRCI nonadiabatic coupling vector analytically.
^Lischka, Hans; Muller, Thomas; Szalay, Peter; Shavitt, Isaiah; Pitzer, Russell; Shepard, Ron. "Columbus - a program system for advanced multireference theory calculations". Wiley Interdisciplinary Reviews: Computational Molecular Science. 1: 191–199. doi:10.1002/wcms.25.
^Lischka, Hans; et al. "High-level multireference methods in the quantum-chemistry program system COLUMBUS: Analytic MR-CISD and MR-AQCC gradients and MR-AQCC-LRT for excited states, GUGA spin-orbit CI and parallel CI density". Physical Chemistry Chemical Physics. 3: 664–673. doi:10.1039/B008063M.
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