|
gptkbp:instanceOf
|
gptkb:quantum_chemistry_software
|
|
gptkbp:application
|
computational chemistry
|
|
gptkbp:citation
|
Smith, D. G. A., et al. J. Chem. Phys. 152, 184108 (2020)
|
|
gptkbp:developer
|
Psi4 Developers
|
|
gptkbp:firstReleased
|
2013
|
|
gptkbp:format
|
gptkb:file_format
gptkb:Python
gptkb:Cube
Molden
|
|
gptkbp:hasMethod
|
gptkb:Density_Functional_Theory
gptkb:Hartree-Fock
gptkb:Møller–Plesset_perturbation_theory
gptkb:Configuration_Interaction
Coupled Cluster
|
|
gptkbp:latestReleaseVersion
|
2023-10-31
1.8.0
|
|
gptkbp:license
|
gptkb:GNU_General_Public_License_v3.0
|
|
gptkbp:operatingSystem
|
gptkb:Windows
gptkb:macOS
gptkb:Linux
|
|
gptkbp:platform
|
yes
|
|
gptkbp:programmingLanguage
|
gptkb:Python
gptkb:C++
|
|
gptkbp:repository
|
https://github.com/psi4/psi4
|
|
gptkbp:supportsParallelization
|
yes
|
|
gptkbp:usedFor
|
geometry optimization
molecular electronic structure calculations
vibrational analysis
property calculations
|
|
gptkbp:website
|
https://psicode.org/
|
|
gptkbp:bfsParent
|
gptkb:Coupled_Cluster_Theory
gptkb:Q-Chem
gptkb:Coupled_Cluster_theory
gptkb:CCSD(T)
gptkb:Coupled_Cluster_Method
|
|
gptkbp:bfsLayer
|
8
|
|
https://www.w3.org/2000/01/rdf-schema#label
|
Psi4
|