ORCA quantum chemistry program

URI: https://gptkb.org/entity/ORCA_quantum_chemistry_program
GPTKB entity
Statements (34)
Predicate Object
gptkbp:instanceOf gptkb:quantum_chemistry_software
gptkbp:application computational chemistry
gptkbp:citation F. Neese, J. Chem. Phys. 2020, 152, 224108.
F. Neese, WIREs Comput. Mol. Sci. 2012, 2, 73-78.
F. Neese, WIREs Comput. Mol. Sci. 2018, 8, e1327.
gptkbp:developer gptkb:Frank_Neese
gptkb:Max_Planck_Institute_for_Coal_Research
gptkbp:firstReleased 2007
gptkbp:hasMethod gptkb:Density_Functional_Theory
gptkb:Hartree-Fock
gptkb:MP2
CASSCF
Coupled Cluster
multireference methods
semi-empirical methods
gptkbp:latestReleaseVersion 2023
5.0.4
gptkbp:license free for academic use
gptkbp:operatingSystem gptkb:Windows
gptkb:macOS
gptkb:Linux
gptkbp:programmingLanguage gptkb:Fortran
C
gptkbp:supportsCalculation frequency analysis
geometry optimization
UV/Vis spectra
EPR parameters
NMR parameters
TD-DFT
solvation models
gptkbp:website https://orcaforum.kofo.mpg.de/
gptkbp:bfsParent gptkb:Frank_Neese
gptkbp:bfsLayer 6
https://www.w3.org/2000/01/rdf-schema#label ORCA quantum chemistry program