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- Publisher Website: 10.1016/j.cplett.2014.09.064
- Scopus: eid_2-s2.0-84908150857
- WOS: WOS:000344747400010
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Article: Systematic testing of Gaussian and complete basis set methods withdispersion corrections for environmentally relevant clusters
Title | Systematic testing of Gaussian and complete basis set methods withdispersion corrections for environmentally relevant clusters |
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Authors | |
Issue Date | 2014 |
Publisher | Elsevier. The Journal's web site is located at http://www.elsevier.com/locate/cplett |
Citation | Chemical Physics Letters, 2014, v. 615, p. 50-55 How to Cite? |
Abstract | Results are presented demonstrating the ability of CBS-x and Gn theory to predict energies for non-covalently bound complexes, both uncorrected and upon implementation of dispersion-sensitive DFT.CBS-QCI/APNO performs best among uncorrected methods (MUE 0.88 kcal mol−1), while G4 (MUE1.05 kcal mol−1) and CBS-QB3 (MUE 1.13 kcal mol−1) provide energies close to that of CBS-QCI/APNO,but at a reduced cost. Inclusion of B2PLYP-D and B97-D as well as M0N-2X type functionals intoG4 and CBS-QB3 results in improved binding energies. From a comparison with CCSD(T)/CBS results,M05-2X/CBS-QB3 structures and binding energies provide a cost-effective and accurate description ofenvironmentally relevant non-covalent interactions. |
Persistent Identifier | http://hdl.handle.net/10722/216870 |
ISI Accession Number ID |
DC Field | Value | Language |
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dc.contributor.author | Lemke, KH | - |
dc.date.accessioned | 2015-09-18T05:41:42Z | - |
dc.date.available | 2015-09-18T05:41:42Z | - |
dc.date.issued | 2014 | - |
dc.identifier.citation | Chemical Physics Letters, 2014, v. 615, p. 50-55 | - |
dc.identifier.uri | http://hdl.handle.net/10722/216870 | - |
dc.description.abstract | Results are presented demonstrating the ability of CBS-x and Gn theory to predict energies for non-covalently bound complexes, both uncorrected and upon implementation of dispersion-sensitive DFT.CBS-QCI/APNO performs best among uncorrected methods (MUE 0.88 kcal mol−1), while G4 (MUE1.05 kcal mol−1) and CBS-QB3 (MUE 1.13 kcal mol−1) provide energies close to that of CBS-QCI/APNO,but at a reduced cost. Inclusion of B2PLYP-D and B97-D as well as M0N-2X type functionals intoG4 and CBS-QB3 results in improved binding energies. From a comparison with CCSD(T)/CBS results,M05-2X/CBS-QB3 structures and binding energies provide a cost-effective and accurate description ofenvironmentally relevant non-covalent interactions. | - |
dc.language | eng | - |
dc.publisher | Elsevier. The Journal's web site is located at http://www.elsevier.com/locate/cplett | - |
dc.relation.ispartof | Chemical Physics Letters | - |
dc.title | Systematic testing of Gaussian and complete basis set methods withdispersion corrections for environmentally relevant clusters | - |
dc.type | Article | - |
dc.identifier.email | Lemke, KH: kono@hku.hk | - |
dc.identifier.authority | Lemke, KH=rp00729 | - |
dc.identifier.doi | 10.1016/j.cplett.2014.09.064 | - |
dc.identifier.scopus | eid_2-s2.0-84908150857 | - |
dc.identifier.hkuros | 252235 | - |
dc.identifier.volume | 615 | - |
dc.identifier.spage | 50 | - |
dc.identifier.epage | 55 | - |
dc.identifier.isi | WOS:000344747400010 | - |
dc.publisher.place | Amsterdam | - |