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Dostęp zamkniętyElectronic correlation contribution to the intermolecular interaction energy from symmetrized systematic molecular fragmentation model
| dc.abstract.en | The applicability of the systematic molecular fragmentation (SMF) model to reproduce the correlation part of intermolecular interaction energies has been studied for a new variant of the SMF, denoted by us as symmetrized SMF (SSMF). At third level of fragmentation (SSMF3) this contribution is reproduced with a small error of a few per cent in comparison to the accurate value. We have also examined the Hartree-Fock part of the interaction energy and found that for large intermolecular distances it is only qualitatively correct. However, the calculation of the Hartree-Fock interaction energies can be easily performed even for large molecules, while the correlated part of the interaction energy can be obtained with a much higher computational effort. Therefore, we propose to evaluate the interaction energy with a hybrid method, where the uncorrelated part is obtained in a classical way, while for the expensive electron-correlated part the SSMF approach is applied. |
| dc.affiliation | Uniwersytet Warszawski |
| dc.contributor.author | Chojecki, Michał |
| dc.contributor.author | Masoumifeshani, Emran |
| dc.contributor.author | Korona, Tatiana |
| dc.date.accessioned | 2024-01-24T22:41:47Z |
| dc.date.available | 2024-01-24T22:41:47Z |
| dc.date.issued | 2022 |
| dc.description.finance | Publikacja bezkosztowa |
| dc.description.volume | 1211 |
| dc.identifier.doi | 10.1016/J.COMPTC.2022.113684 |
| dc.identifier.issn | 2587-1722 |
| dc.identifier.uri | https://repozytorium.uw.edu.pl//handle/item/106008 |
| dc.identifier.weblink | https://api.elsevier.com/content/article/PII:S2210271X22000974?httpAccept=text/xml |
| dc.language | eng |
| dc.pbn.affiliation | chemical sciences |
| dc.relation.ispartof | Turkish Computational and Theoretical Chemistry |
| dc.relation.pages | 113684 |
| dc.rights | ClosedAccess |
| dc.sciencecloud | nosend |
| dc.title | Electronic correlation contribution to the intermolecular interaction energy from symmetrized systematic molecular fragmentation model |
| dc.type | JournalArticle |
| dspace.entity.type | Publication |