ORCA quantum chemistry program
GPTKB entity
Statements (34)
| Predicate | Object |
|---|---|
| gptkbp:instanceOf |
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 |
| https://www.w3.org/2000/01/rdf-schema#label |
ORCA quantum chemistry program
|
| 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
|