Advanced

Coupled cluster calculations of interaction energies in benzene-fluorobenzene van der Waals complexes

Fernandez, Berta; Pedersen, Thomas LU ; Sanchez de Meras, Alfredo and Koch, Henrik (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)
Please use this url to cite or link to this publication:
author
organization
publishing date
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
id
e2be0147-5cc6-425f-ba36-9b11b1b136fa (old id 648136)
date added to LUP
2007-12-11 20:52:04
date last changed
2017-09-17 07:33:10
@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},
  volume       = {441},
  year         = {2007},
}