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.
Read More
ab initio simulation
ABINIT software free download is a suite to calculate the optical, mechanical, vibrational, and other observable properties of materials. Starting from the quantum equations of density functional theory (DFT). you can build up to advanced applications with perturbation theories based on DFT, and many-body Green’s functions (GW and DMFT).
Read More
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.
Read More
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.
Read More
SIESTA software free download is tool in computational chemistry to perform efficient electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids. SIESTA’s efficiency stems from the use of a basis set of strictly-localized atomic orbitals. A very important feature of the code is that its accuracy and cost can be tuned in a wide range, from quick exploratory calculations to highly accurate simulations matching the quality of other approaches, such as plane-wave methods.
Read More
