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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ab initio method
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).
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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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GAMESS software free download is an ab initio quantum chemistry software and general ttomic and molecular electronic structure system is computer software for computational chemistry program. GAMESS software performs specialized calculations of chemistry in the field of quantum and IR and Raman frequencies as well as the optimal structure for performing the reaction.
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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.
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