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gptkbp:instanceOf
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computational chemistry software
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gptkbp:citation
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gptkb:M._Valiev_et_al.,_Comput._Phys._Commun._181,_1477-1489_(2010)
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gptkbp:developer
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gptkb:Pacific_Northwest_National_Laboratory
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gptkbp:feature
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open source
parallel computing support
scalable to thousands of processors
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gptkbp:firstReleased
|
1992
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gptkbp:genre
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quantum chemistry
molecular dynamics
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gptkbp:hasMethod
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gptkb:Molecular_dynamics
gptkb:Coupled_cluster_theory
gptkb:Density_Functional_Theory
gptkb:Hartree-Fock
gptkb:Møller–Plesset_perturbation_theory
gptkb:Car-Parrinello_molecular_dynamics
gptkb:QM/MM
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|
https://www.w3.org/2000/01/rdf-schema#label
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NWChem
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gptkbp:latestReleaseVersion
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2020-06-30
7.0.2
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gptkbp:license
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gptkb:ECL_2.0
gptkb:Educational_Community_License
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gptkbp:operatingSystem
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gptkb:Windows
gptkb:Unix
gptkb:Linux
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gptkbp:programmingLanguage
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gptkb:Fortran
C
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gptkbp:repository
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https://github.com/nwchemgit/nwchem
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gptkbp:usedFor
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biochemistry
materials science
chemical physics
molecular modeling
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gptkbp:website
|
https://www.nwchem-sw.org/
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gptkbp:bfsParent
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gptkb:time-dependent_density_functional_theory
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gptkbp:bfsLayer
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5
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