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gptkbp:instanceOf
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computational chemistry software
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gptkbp:citation
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Shao, Y., et al. (2015). Advances in molecular quantum chemistry contained in the Q-Chem 4 program package. Molecular Physics, 113(2), 184-215.
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gptkbp:developer
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Q-Chem, Inc.
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gptkbp:field
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quantum chemistry
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gptkbp:firstReleased
|
1993
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gptkbp:hasMethod
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gptkb:Coupled_cluster_theory
gptkb:Density_Functional_Theory
gptkb:Hartree-Fock
gptkb:Møller–Plesset_perturbation_theory
gptkb:QM/MM
Configuration interaction
Solvation models
Vibrational analysis
Excited state calculations
Time-dependent DFT
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gptkbp:headquartersLocation
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gptkb:United_States
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https://www.w3.org/2000/01/rdf-schema#label
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Q-Chem
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gptkbp:interface
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gptkb:ASE
gptkb:Psi4
gptkb:Avogadro
ChemShell
IQmol
PySCF
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gptkbp:latestReleaseVersion
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2023
5.4
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gptkbp:license
|
proprietary
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gptkbp:notableUser
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gptkb:Martin_Head-Gordon
gptkb:Peter_Gill
gptkb:John_Herbert
Anna Krylov
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gptkbp:operatingSystem
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gptkb:Windows
gptkb:macOS
gptkb:Linux
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gptkbp:programmingLanguage
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gptkb:Fortran
gptkb:C++
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gptkbp:usedFor
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materials science
drug design
molecular electronic structure calculations
reaction mechanism studies
spectroscopy simulations
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gptkbp:website
|
https://www.q-chem.com/
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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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