Statements (21)
| Predicate | Object |
|---|---|
| gptkbp:instanceOf |
computational chemistry software
|
| gptkbp:citation |
H.-J. Werner, P. J. Knowles, et al., Molpro: a general-purpose quantum chemistry program package, WIREs Comput Mol Sci 2, 242–253 (2012)
|
| gptkbp:developer |
Hans-Joachim Werner
Peter J. Knowles |
| gptkbp:feature |
gptkb:Hartree-Fock
gptkb:density_functional_theory geometry optimization coupled cluster methods molecular properties calculation multi-reference methods |
| gptkbp:firstReleased |
1990
|
| gptkbp:focus |
ab initio quantum chemistry
|
| https://www.w3.org/2000/01/rdf-schema#label |
Molpro
|
| gptkbp:license |
proprietary
|
| gptkbp:operatingSystem |
gptkb:Windows
gptkb:macOS gptkb:Linux |
| gptkbp:programmingLanguage |
gptkb:Fortran
|
| gptkbp:website |
https://www.molpro.net/
|
| gptkbp:bfsParent |
gptkb:Coupled_Cluster_theory
|
| gptkbp:bfsLayer |
7
|