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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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Qbox software free download is a tools for molecular dynamics simulation in computational chemistry. Qbox is a C++/MPI scalable parallel implementation of first-principles molecular dynamics (FPMD) based on the plane-wave, pseudopotential formalism. Qbox is designed for operation on large parallel computers.
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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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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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