Interaction energies in non-covalently bound intermolecular complexes derived using the subsystem formulation of density functional theory

Journal of Molecular Modeling

Volumn 13, Issue 6-7, 2007, Pages 631-642

  Dułak, Marcin ^a   Wesołowski, Tomasz A ^a  

^a UNIVERSITY OF GENEVA   (Switzerland)

Author keywords

Density functional theory; Hydrogen bonding; Non bonding interactions; Stacking; Subsystems

Indexed keywords

DIMER;

ARTICLE; CALCULATION; CHEMICAL BOND; CONTROLLED STUDY; CORRELATION ANALYSIS; DENSITY FUNCTIONAL THEORY; DENSITY GRADIENT; ENERGY; GAS; GEOMETRY; INTERMETHOD COMPARISON; KINETICS; MATHEMATICAL COMPUTING; PRIORITY JOURNAL; QUANTUM CHEMISTRY;

DIMERIZATION; ELECTRONS; ELECTROSTATICS; HYDROGEN BONDING; KINETICS; ORGANIC CHEMICALS; QUANTUM THEORY; SOFTWARE;

EID: 34347368892     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-007-0182-y     Document Type: Article

References (31)

1. Kohn W, Sham LJ (1965) Phys Rev 140:A1133-A1138, DOI 10.1103/ PhysRev.140.A1133
2. Wesolowski TA, Ellinger Y, Weber J (1998) J Chem Phys 108:6078-6083
3. Cortona P (1991) Phys Rev B 44:8454-8458, DOI 10.1103/PhysRevB.44.8454
4. Wesolowski TA, Weber J (1996) Chem Phys Lett 248:71-76, DOI 10.1016/ 0009-2614(95)01281-8
5. Kevorkyants R, Dulak M, Wesolowski TA (2006) J Chem Phys 124:024104, DOI 10.1063/1.2150820
6. Wesolowski TA, Tran F, 2003 J Chem Phys 118 2072-2080 DOI 10.1063/ 1.1534090
7. Tran F, Weber J, Wesolowski TA (2001) Helv Chim Acta 84:1489-1503, DOI 10.1002/1522-2675(20010613)84:6!1489:AID-HLCA1489?3.0.CO;2-D
8. Wesolowski TA, Morgantini PY, Weber J (2002) J Chem Phys 116:6411-6421
9. Zhao Y, Truhlar DG, 2005 J Chem Theory Comput 1 415-432 DOI 10.1021/ ct049851d 415-432 DOI 10.1021/ct049851d
10. Zhao Y, Truhlar DG, 2005 J Phys Chem A 109 5656-5667 DOI 10.1021/ jp050536c
11. Zhao Y, Truhlar DG, 2005 Phys Chem Chem Phys 7 2701-2705 DOI 10.1039/ b507036h
12. Dirac PAM, 1930 Proc Camb Philos Soc 26 376
13. Vosko SH, Wilk L, Nusair M, 1980 Can J Phys 58 1200-1211
14. Ceperley DM, Alder BJ, 1980 Phys Rev Lett 45 566-569 DOI 10.1103/ PhysRevLett.45.566
15. Thomas LH, 1927 Proc Camb Philos Soc 23 542
16. Fermi E, 1928 Z Phys 48 73
17. Perdew JP, Chevary JA, Vosko SH, Jackson KA, Pederson MR, Singh DJ, Fiolhais C, 1992 Phys Rev B 46 6671-6687 DOI 10.1103/PhysRevB.46.6671
18. Perdew JP, Chevary JA, Vosko SH, Jackson KA, Pederson MR, Singh DJ, Fiolhais C, 1993 Phys Rev B 48 4978-4978 DOI 10.1103/PhysRevB.48.4978.2 4978-4978 DOI 10.1103/PhysRevB.48.4978.2
19. Lembarki A, Chermette H, 1994 Phys Rev A 50 5328-5331 DOI 10.1103/ PhysRevA.50.5328
20. Wesolowski TA, Chermette H, Weber J. 1996 J Chem Phys 105 9182-9190 DOI 0.1063/1.472823
21. Dulak M, Wesolowski TA, 2005 Int J Quantum Chem 101 543-549 DOI 10.1002/ qua.20309
22. Köster AM, Flores-Moreno R, Geudtner G, Goursot A, Heine T, Reveles JU, Vela A, Salahub DR, 2003 deMon 2003, NRC, Canada http://www.deMon-software.com/
23. Gill P.M.W. Johnson B.G. Pople J.A. 1993 Chem Phys Lett 209 506-512 DOI 10.1016/0009-2614(93)80125-9
24. Kendall R.A. Dunning T.H. Harrison R.J. 1992 J Chem Phys 96 6796-6806 DOI 10.1063/1.462569
25. Basis sets were obtained from the Extensible Computational Chemistry Environment Basis Set Database, Version 02/25/04, as developed and distributed by the Molecular Science Computing Facility, Environmental and Molecular Sciences Laboratory which is part of the Pacific Northwest Laboratory, P.O. Box 999, Richland, Washington 99352, USA, and funded by the U.S. Department of Energy. The Pacific Northwest Laboratory is a multi-program laboratory operated by Battelle Memorial Institute for the U.S. Department of Energy under contract DE-AC06-76RLO 1830. Contact David Feller or Karen Schuchardt for further information http://www.emsl.pnl.gov/forms/basisform.html
26. Lynch B.J. Zhao Y. Truhlar D.G. 2003 J Phys Chem A 107 1384-1388 DOI 10.1021/jp021590l
27. Wesolowski T.A. 1997 J Chem Phys 106 8516-8526 DOI 10.1063/1.473907
28. Köster A.M. Calaminici P. Escalante S. Flores-Moreno R. Goursot A. Patchkovskii S. Reveles J.U. Salahub D.R. Vela A. Heine T. 2004 The deMon user's guide, version 1.0.3, 2003-2004 http://www.deMon-software.com/
29. Boys S.F. Bernardi F. 1970 Mol Phys 19 553
30. Xantheas S.S. 1996 J Chem Phys 104 8821-8824 DOI 10.1063/1.471605
31. Jurecka P. Sponer J. Hobza P. 2004 J Phys Chem B 108 5466-5471 DOI 10.1021/jp049956c