NWChem software free download is an ab initio computational chemistry software package which includes quantum chemical and molecular dynamics functionality. It was designed to run on high-performance parallel supercomputers as well as conventional workstation clusters.
NWChem aims to provide its users with computational chemistry tools that are scalable both in their ability to treat large scientific computational chemistry problems efficiently, and in their use of available parallel computing resources from high-performance parallel supercomputers to conventional workstation clusters.
Key features of NWChem Software
- Biomolecules, nanostructures, and solid-state
- From quantum to classical, and all combinations
- Ground and excited-states
- Gaussian basis functions or plane-waves
- Scaling from one to thousands of processors
- Properties and relativistic effects
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Molecular mechanics
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Molecular dynamics
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Hartree–Fock (self-consistent field method)
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Density functional theory
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Time-dependent density functional theory
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Post-Hartree–Fock methods, including MP2 in the resolution of identity approximation (RI-MP2[6]), multiconfigurational self-consistent-field (MCSCF) theory, selected configuration interaction (CI), Møller–Plesset perturbation theory (MP2, MP3, MP4), configuration interaction (CISD, CISDT, CISDTQ), and coupled cluster theory (CCSD, CCSDT, CCSDTQ, EOMCCSD, EOMCCSDT, EOMCCSDTQ). The Tensor Contraction Engine, or TCE, provides most of the functionality for the correlated methods, and can be used to develop additional many-body methods using a Python interface.
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QM/MM
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ONIOM
