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CHELPG (CHarges from ELectrostatic Potentials using a Grid-based method) is an atomic charge calculation scheme developed by Breneman and Wiberg, in which atomic charges are fitted to reproduce the molecular electrostatic potential (MESP) at a number of points around the molecule.
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charges atomic molecular mesp charge points methods computed molecule electrostatic using calculation developed reproduce potential number systems innermost values density
| Subject | Predicate | Object | Confidence | Src |
|---|---|---|---|---|
| Gaussian | instance of | the DDEC methods can be applied to both non-periodic and periodic materials.CHELPG charges can be computed using the popular ab initio quantum chemical packages | 0.80 | text |
| GAMESS-US | instance of | the DDEC methods can be applied to both non-periodic and periodic materials.CHELPG charges can be computed using the popular ab initio quantum chemical packages | 0.80 | text |
| ORCA | instance of | the DDEC methods can be applied to both non-periodic and periodic materials.CHELPG charges can be computed using the popular ab initio quantum chemical packages | 0.80 | text |
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