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A density-functional study of the intermolecular interactions of benzene

✍ Scribed by Meijer, Evert Jan; Sprik, Michiel

Book ID: 125447841
Publisher: American Institute of Physics
Year: 1996
Tongue: English
Weight: 265 KB
Volume: 105
Category: Article
ISSN: 0021-9606
DOI: 10.1063/1.472649

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We have tested the performance of three frequently used density functionals (LDA, LDA+B, and LDA+B+LYP) in a study of the intermolecular interactions of benzene. Molecular geometries are satisfactory, with the gradient-corrected density functionals yielding slightly better results. The quadrupole mo

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