A comparative study of DFT/LDA with higher levels of theory on π-π interactions: A typical case for the benzene dimer

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dc.contributor.author Yaya, A.
dc.contributor.author Tiburu, E.K.
dc.contributor.author Onwona-Agyeman, B.
dc.contributor.author Dodoo-Arhin, D.
dc.contributor.author Efavi, J.K.
dc.date.accessioned 2015-06-02T15:42:07Z
dc.date.accessioned 2017-10-14T06:40:13Z
dc.date.available 2015-06-02T15:42:07Z
dc.date.available 2017-10-14T06:40:13Z
dc.date.issued 2014
dc.identifier.uri http://197.255.68.203/handle/123456789/6090
dc.description.abstract A real challenge to theory. The problem arises from the kind of theoretical approaches employed to describe the nature of the non-covalent interactions. Various workers have described the interactions purely as Van der Walls whilst others consider it as a competition between many other forces. Present approaches describing these interaction effects are computationally expensive. We report a pseudo potential-base density functional theory (DFT) calculations within the local density approximation (LDA) and compared our results with other higher theories describing the - interactions. By using benzene dimer as a prototype species, we find that DFT/LDA compares favorably well with other descriptions as a reliable alternative method. en_US
dc.language.iso en_US en_US
dc.publisher Journal of Computational Modeling en_US
dc.subject AIMPRO en_US
dc.subject CCSDT en_US
dc.subject MP en_US
dc.subject DFT/LD en_US
dc.subject Pi-Pi interactions en_US
dc.title A comparative study of DFT/LDA with higher levels of theory on π-π interactions: A typical case for the benzene dimer en_US
dc.type Article en_US


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