Coupled cluster calculations of interaction energies in benzene-fluorobenzene van der Waals complexes
(2007) In Chemical Physics Letters 441(4-6). p.332-335- Abstract
- Benzene-fluorobenzene complexes are used as model systems to simulate the interactions of the SBB-HCAII protein-ligand complex. Using the second-order Moller-Plesset [MP2] and the coupled cluster singles and doubles including connected triple excitations models recently implemented with Cholesky decompositions we evaluate accurate interaction energies for several benzene-fluorobenzene van der Waals complexes. We consider edge-to-face interactions and compare the results to those from a recent MP2 study and to experimental findings. In contrast to experimental trends, we find that the interaction tends to decrease with increasing fluorination and conclude that benzene-fluorobenzene complexes are too simple to simulate the full SBB-HCAII... (More)
- Benzene-fluorobenzene complexes are used as model systems to simulate the interactions of the SBB-HCAII protein-ligand complex. Using the second-order Moller-Plesset [MP2] and the coupled cluster singles and doubles including connected triple excitations models recently implemented with Cholesky decompositions we evaluate accurate interaction energies for several benzene-fluorobenzene van der Waals complexes. We consider edge-to-face interactions and compare the results to those from a recent MP2 study and to experimental findings. In contrast to experimental trends, we find that the interaction tends to decrease with increasing fluorination and conclude that benzene-fluorobenzene complexes are too simple to simulate the full SBB-HCAII protein-ligand system. (c) 2007 Elsevier B.V. All rights reserved. (Less)
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https://lup.lub.lu.se/record/648136
- author
- Fernandez, Berta ; Pedersen, Thomas LU ; Sanchez de Meras, Alfredo and Koch, Henrik
- organization
- publishing date
- 2007
- type
- Contribution to journal
- publication status
- published
- subject
- in
- Chemical Physics Letters
- volume
- 441
- issue
- 4-6
- pages
- 332 - 335
- publisher
- Elsevier
- external identifiers
-
- wos:000247985400032
- scopus:34250205251
- ISSN
- 0009-2614
- DOI
- 10.1016/j.cplett.2007.05.017
- language
- English
- LU publication?
- yes
- additional info
- The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039)
- id
- e2be0147-5cc6-425f-ba36-9b11b1b136fa (old id 648136)
- date added to LUP
- 2016-04-01 16:33:20
- date last changed
- 2023-01-05 00:33:32
@article{e2be0147-5cc6-425f-ba36-9b11b1b136fa,
abstract = {{Benzene-fluorobenzene complexes are used as model systems to simulate the interactions of the SBB-HCAII protein-ligand complex. Using the second-order Moller-Plesset [MP2] and the coupled cluster singles and doubles including connected triple excitations models recently implemented with Cholesky decompositions we evaluate accurate interaction energies for several benzene-fluorobenzene van der Waals complexes. We consider edge-to-face interactions and compare the results to those from a recent MP2 study and to experimental findings. In contrast to experimental trends, we find that the interaction tends to decrease with increasing fluorination and conclude that benzene-fluorobenzene complexes are too simple to simulate the full SBB-HCAII protein-ligand system. (c) 2007 Elsevier B.V. All rights reserved.}},
author = {{Fernandez, Berta and Pedersen, Thomas and Sanchez de Meras, Alfredo and Koch, Henrik}},
issn = {{0009-2614}},
language = {{eng}},
number = {{4-6}},
pages = {{332--335}},
publisher = {{Elsevier}},
series = {{Chemical Physics Letters}},
title = {{Coupled cluster calculations of interaction energies in benzene-fluorobenzene van der Waals complexes}},
url = {{http://dx.doi.org/10.1016/j.cplett.2007.05.017}},
doi = {{10.1016/j.cplett.2007.05.017}},
volume = {{441}},
year = {{2007}},
}