Gaussian
E645120
Gaussian is a widely used computational chemistry software package that performs electronic structure calculations, including density functional theory, for molecules and materials.
Statements (50)
| Predicate | Object |
|---|---|
| instanceOf |
computational chemistry software
ⓘ
electronic structure program ⓘ quantum chemistry software ⓘ |
| commercial | true ⓘ |
| developer | Gaussian, Inc. NERFINISHED ⓘ |
| field |
quantum chemistry
ⓘ
theoretical chemistry ⓘ |
| hasCreator | John Pople NERFINISHED ⓘ |
| hasInputFormat | Gaussian input file ⓘ |
| hasManual | Gaussian User’s Reference NERFINISHED ⓘ |
| hasOutputFormat |
Gaussian formatted checkpoint file
ⓘ
Gaussian log file ⓘ |
| license | proprietary ⓘ |
| namedAfter | Carl Friedrich Gauss NERFINISHED ⓘ |
| notableVersion |
Gaussian 09
NERFINISHED
ⓘ
Gaussian 16 NERFINISHED ⓘ |
| programmingLanguage | Fortran NERFINISHED ⓘ |
| supportsBasisSet |
Gaussian-type orbital basis sets
ⓘ
Pople basis sets NERFINISHED ⓘ correlation-consistent basis sets ⓘ |
| supportsCalculation |
excited states
ⓘ
geometry optimization ⓘ molecular properties ⓘ transition state search ⓘ vibrational frequency analysis ⓘ |
| supportsFeature |
NMR property calculations
ⓘ
QM/MM calculations ⓘ intrinsic reaction coordinate calculations ⓘ population analysis ⓘ reaction path following ⓘ solvent models ⓘ |
| supportsMethod |
Hartree–Fock
NERFINISHED
ⓘ
Møller–Plesset perturbation theory ⓘ configuration interaction ⓘ coupled-cluster theory ⓘ density functional theory ⓘ semi-empirical methods ⓘ time-dependent density functional theory ⓘ |
| supportsPlatform |
Linux
ⓘ
Windows ⓘ macOS ⓘ |
| supportsSystem |
materials
ⓘ
molecules ⓘ periodic systems ⓘ |
| typicalUsers |
chemists
ⓘ
computational scientists ⓘ materials scientists ⓘ |
| usedIn |
computational chemistry research
ⓘ
materials science research ⓘ pharmaceutical research ⓘ |
Referenced by (1)
Full triples — surface form annotated when it differs from this entity's canonical label.