Columbus Programs are a computational chemistry software suite designed for performing high-level ab initio electronic structure calculations of molecules and atoms. Developed originally at The Ohio State University, Columbus has become one of the leading software packages for studying complex electronic structures, particularly systems involving excited states, open-shell species, and nonadiabatic processes.
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ab initio calculations
PSI4 Quantum Chemistry software free download and PSI4 can perform ab initio computations employing basis sets of contracted Gaussian-type functions of virtually arbitrary orbital quantum number. Many parts of PSI4 can recognize and exploit the largest Abelian subgroup of the molecular point group. Table Methods displays the range of theoretical methods available in PSI4.
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Dalton ab initio quantum chemistry software is designed to allow convenient, automated determination of a large number of molecular properties based on an HF, HF-srDFT, DFT, MP2, CC, CI, MCSCF, or MC-srDFT reference wave function.
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Molden software free download is a package for displaying Molecular Density and program of molecular and electronic structure from the Ab Initio packages GAMESS-UK , GAMESS-US and GAUSSIAN in Computational Chemistry. the Semi-Empirical packages Mopac/Ampac, it also supports a number of other programs via the Molden Format. Molden reads all the required information from the GAMESS / GAUSSIAN outputfile.
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MPQC software free download is a Massively Parallel Quantum Chemistry program computes properties of atoms and molecules from first principles using the time independent Schrodinger equation. (MPQC) platform is a research package for ab initio simulation of the electronic structure of molecules and periodic solids, with primary focus on many-body electronic structure methods, such as coupled-cluster.
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