Transferable ab Initio Intermolecular Potentials. 2. Validation and Application to Crystal Structure Prediction

Journal of Physical Chemistry A

Volumn 103, Issue 48, 1999, Pages 9883-9890

  Mooij, Wijnand T M ^a   Van Eijck, Bouke P ^a   Kroon, Jan ^a  

^a UTRECHT UNIVERSITY   (Netherlands)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0033518325     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp991640v     Document Type: Article

References (43)

1. Verwer, P.; Leusen, F. J. J. In Reviews in Computational Chemistry: Lipkowitz, K. B., Boyd, D. B., Eds.; Wiley-VCH: New York, 1998; Vol. 12, Chapter 7.
2. Gdanitz, R. J. Curr. Opin. Solid State Mater. Sci. 1998, 3, 414.
3. Gavezzotti, A. Acc. Chem. Res. 1994, 27, 309.
4. van Eijck, B. P.; Spek, A. L.; Mooij, W. T. M.; Kroon, J. Acta Crystallogr. 1998. B54, 291.
5. Mooij, W. T. M.; van Duijneveldt, F. B.; van Duijneveldt-van de Rijdt, J. G. C. M.; van Eijck, B. P. J. Phys. Chem. 1999, 103, 9872.
6. van Eijck, B. P.; Mooij, W. T. M.; Kroon, J. Acta Crystallogr. 1995, B51, 99.
7. van Eijck, B. P.; Kroon, J. J. Comput. Chem. 1999, 20, 799.
8. Ponder, J. W. TINKER: Software Tools for Molecular Design, Version 3.6. Washington University of Medicine, St. Louis, 1998. Available from: http://dasher.wustl.edu/tinker/.
9. Press, W. H.; Flannery, B. P.; Teukolsky, S. A.; Vetterling, W. T. Numerical Recipes, the Art of Scientific Computing; Cambridge University Press: Cambridge, 1989; p 308.
10. van Eijck, B. P.; Kroon, J. J. Phys. Chem. 1997, B101, 1096.
11. Allen, M. P.; Tildesley, D. J. Computer Simulation of Liquids; Oxford University Press: Oxford, 1987; p 65.
12. GAMESS-UK is a package of ab initio programs written by M. F. Guest, J. H. van Lenthe, J. Kendrick, K. Schoffel, P. Sherwood, and R.J. Harrison, with contributions from R.D. Amos, R.J. Buenker, M. Dupuis, N.C. Handy, I.H. Hillier, P.J. Knowles, V. Bonacic-Koutecky, W. von Niessen, V.R. Saunders, and A.J. Stone. The package is derived from the original GAMESS code due to M. Dupuis, D. Spangler and J. Wendoloski, NRCC Software Catalog, Vol. 1, Program No. QG01 (GAMESS), 1980.
13. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Johnson, P. M. W. G. B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T.; Petersson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Cioslowski, J.; Stefanov, B. B.; Nanayakkara, A.; Challacombe, M.; Peng, C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. W.; Andres, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A. Gaussian94, Revision B.2; Gaussian, Inc.: Pittsburgh, Pennsylvania, 1995.
14. Schaftenaar, G.; Noordik, J. H. J. Comput.-Aided Mol. Design. 1999. In press. MOLDEN is available from: http://www.caos.kun.nl/̃schaft/molden/molden.html.
15. Halgren, T. A. J. Am. Chem. Soc. 1992, 114, 7827.
16. Allinger, N. L.; Yuh, Y. H.; Lii, J.-H. J. Am. Chem. Soc. 1989, 111, 8551.
17. Lii, J.-H.; Allinger, N. L. J. Phys. Org. Chem. 1994, 7, 591.
18. Price, S. L.; Stone, A. J. J. Chem. Soc., Faraday Trans. 1992, 88, 1755.
19. Koch, U.; Stone, A. J. J. Chem. Soc., Faraday Trans. 1996, 92, 1701.
20. Dudek, M. J.; Ponder, J. W. J. Comput. Chem. 1995, 16, 791.
21. Reynolds, C. A.; Essex, J. W.; Richards, W. G. J. Am. Chem. Soc. 1992, 114, 9075.
22. Allen, F. H.; Kennard, O. Chem. Des. Automation News 1993, 8, 31.
23. Allen, F. H.; Kennard, O.; Watson, D. G.; Brammer, L.; Orpen, A. G.; Taylor, R. J. J. Chem. Soc., Perkin Trans II 1987, SI.
24. Mallard, W. G.; Linstrom, P. J., Eds. NIST Chemistry WebBook, NIST Standard Reference Database Number 69; National Institute of Standards and Technology, Gaithersburg, MD, 20899, November 1998. See: http://webbook.nist.gov/.
25. Pertsin, A. J.; Kitaigorodsky, A. I. The Atom-Atom Potential Method; Springer: Berlin, 1986; p 81.
26. Gavezzotti, A.; Filippini, G. In Theoretical Aspects and Computer Modeling of the Molecular Solid State; Gavezzotti, A., Ed.; John Wiley & Sons: New York, 1997; Chapter 3.
27. Filippini, G.; Gramaccioli, C. M.; Simonetta, M.; Suffritti, G. B. Chem. Phys. 1975, 8, 136.
28. Gdanitz, R. J. Chem. Phys. Lett. 1992, 190, 391.
29. Karfunkel, H. R.; Gdanitz, R. J. J. Comput. Chem. 1992, 13, 1171.
30. Mayo, S. L.; Olafson, B. D.; Goddard, W. A., III. J. Phys. Chem. 1990, 94, 8897.
31. Jorgensen, W. L.; Maxwell, D. S.; Tirado-Rives, J. J. Am. Chem. Soc. 1996, 118, 11225.
32. Mooij, W. T. M.; van Eijck, B. P.; Price, S. L.; Verwer, P.; Kroon, J. J. Comput. Chem. 1998, 19, 459.
33. Cole, J. C. PhD thesis, University of Bristol, Bristol, England, 1995.
34. Brock, C. P.; Dunitz, J. D. Chem. Mater. 1994, 6, 1118.
35. Torrie, B. H.; Weng, S. X.; Powell, B. M. Mol. Phys. 1989, 67, 575.
36. Nussbaumer, M. PhD thesis, Universität Essen, Essen, Germany, 1996.
37. Tauer, K. J.; Lipscomb, W. N. Acta Crystallogr. 1952, 5, 606.
38. Gerry, M. C. L.; Lees, R. M.; Winnewisser, G. J. Mol. Spectrosc. 1976, 61, 231.
39. Brock, C. P.; Duncan, L. L. Chem. Mater. 1994, 6, 1307.
40. Jönsson, P.-G. Acta Crystallogr. 1976, B32, 232.
41. Verwer, P. To be published.
42. Lommerse, J.; Motherwell, S.; all participants of the workshop. In preparation.
43. Boese, R.; Weiss, H.-C.; Bläser, D. Angew. Chem. Int. Ed. 1999, 38, 988.