|
gptkbp:instanceOf
|
gptkb:computational_chemistry_software
|
|
gptkbp:citation
|
Shao, Y., et al. (2015). Advances in molecular quantum chemistry contained in the Q-Chem 4 program package. Molecular Physics, 113(2), 184-215.
|
|
gptkbp:developer
|
Q-Chem, Inc.
|
|
gptkbp:field
|
quantum chemistry
|
|
gptkbp:firstReleased
|
1993
|
|
gptkbp:hasMethod
|
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
|
|
gptkbp:headquartersLocation
|
gptkb:United_States
|
|
gptkbp:interface
|
gptkb:ASE
gptkb:Psi4
gptkb:Avogadro
ChemShell
IQmol
PySCF
|
|
gptkbp:latestReleaseVersion
|
2023
5.4
|
|
gptkbp:license
|
proprietary
|
|
gptkbp:notableUser
|
gptkb:Martin_Head-Gordon
gptkb:Peter_Gill
gptkb:John_Herbert
Anna Krylov
|
|
gptkbp:operatingSystem
|
gptkb:Windows
gptkb:macOS
gptkb:Linux
|
|
gptkbp:programmingLanguage
|
gptkb:Fortran
gptkb:C++
|
|
gptkbp:usedFor
|
materials science
drug design
molecular electronic structure calculations
reaction mechanism studies
spectroscopy simulations
|
|
gptkbp:website
|
https://www.q-chem.com/
|
|
gptkbp:bfsParent
|
gptkb:Qatar_Chemical_Company_(Q-Chem)
|
|
gptkbp:bfsLayer
|
7
|
|
https://www.w3.org/2000/01/rdf-schema#label
|
Q-Chem
|