An improved algorithm to locate critical points in a 3D scalar field as implemented in the program MORPHY

Journal of Computational Chemistry

Volumn 24, Issue 4, 2003, Pages 437-442

  Malcolm, Nathaniel O J ^a   Popelier, Paul L A ^a  

^a UNIVERSITY OF MANCHESTER   (United Kingdom)

Author keywords

Critical point location; General 3D scalar functions; Quantum chemical topology

Indexed keywords

ALGORITHMS; COMPUTER PROGRAMMING; COMPUTER SIMULATION; COMPUTER SOFTWARE; ELECTRONIC DENSITY OF STATES; FUNCTIONS; MOLECULAR DYNAMICS; TOPOLOGY;

CRITICAL POINTS; ELECTRON LOCALISATION FUNCTION; LENNARD-JONES FUNCTION; LOCALISED ORBITAL LOCATOR; SCALAR FIELD; SCALAR FUNCTIONS; TOPOLOGIC INFORMATION;

QUANTUM THEORY;

EID: 0037339963     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.10203     Document Type: Article

References (49)

1. Popelier, P. L. A.; Aicken, F. M.; O'Brien, S. E. In Chemical Modelling: Applications and Theory; Royal Society of Chemistry Specialist, Periodical Report: Hinchliffe, A., Ed.; Royal Society of Chemistry: London, 2000; p 143, Vol. 1.
2. Popelier, P. L. A.; Smith, P. J. In Chemical Modelling: Applications and Theory; Royal Society of Chemistry Specialist Periodical Report: Hinchliffe, A., Ed.; Royal Society of Chemistry: London, 2002; p 391.
3. Gillespie, R. J.; Popelier, P. L. A. Chemical Bonding and Molecular Geometry from Lewis to Electron Densities; Oxford Univ Press: New York, 2001.
4. Bader, R. F. W. Atoms in Molecules. A Quantum Theory; Oxford Univ. Press: Oxford, UK, 1990.
5. Popelier, P. L. A. Atoms in Molecules. An Introduction; Pearson Education: Harlow, UK, 2000.
6. Bader, R. F. W.; Nguyen-Dang, T. T. Adv Quant Chem 1981, 14, 63.
7. Bader, R. F. W.; Beddall, P. M. J. Chem Phys 1972, 56, 3320.
8. O'Brien, S. E.; Popelier, P. L. A. In ECCOMAS Conference Proceedings, Barcelona, Spain, 2000.
9. O'Brien, S. E.; Popelier, P. L. A. J Chem Inf Comp Sci 2001, 41, 764.
10. O'Brien, S. E.; Popelier, P. L. A. J Chem Soc Perkin Trans II 2002, 478.
11. Popelier, P. L. A. J Phys Chem A 1999, 103, 2883.
12. Bader, R. F. W.; Heard, G. L. J Chem Phys 1999, 111, 8789.
13. Gillespie, R. J Struct Chem 1998, 9, 73.
14. Carroll, M. T.; Chang, C.; Bader, R. F. W. Mol Phys 1988, 63, 387.
15. Bader, R. F. W.; Popelier, P. L. A.; Chang, C. Theochem-J Mol Struct 1992, 87, 145.
16. Carroll, M. T.; Cheeseman, J. R.; Osman, R.; Weinstein, H. J Phys Chem 1989, 93, 5120.
17. Howard, S. T.; Platts, J. A. J Phys Chem 1995, 99, 9027.
18. Tang, T.-H.; Hu, W.-J.; Yan, D.-Y.; Cui, Y. P. J Mol Struct (Theochem) 1990, 207, 327.
19. Popelier, P. L. A.; Smith, P. J Phys Chem Chem Phys 2001, 3, 4208.
20. Becke, A. D.; Edgecombe, K. E. J Chem Phys 1990, 92, 5397.
21. Silvi, B.; Savin, A. Nature 1994, 371, 683.
22. Fuster, F.; Silvi, B. Chem Phys 2000, 252, 279.
23. Biegler-Koenig, F. W.; Bader, R. F. W.; Tang, T. H. J Comp Chem 1982, 3, 317.
24. Popelier, P. L. A. Mol Phys 1996, 87, 1169.
25. Popelier, P. L. A. Comp Phys Commun 1998, 108, 180.
26. Popelier, P. L. A.; Kosov, D. S. J Chem Phys 2001, 114, 6539.
27. Stefanov, B. B.; Cioslowski, J. J Comp Chem 1995, 16, 1394.
28. Biegler-Koenig, F.; Schonbohm, J.; Bayles, D. J Comput Chem 2001, 22, 545.
29. Johnson, C. K.; http://www.ornl.gov/ortep/topology/critnet2.html. 2002.
30. Keith, T. A.; Bader, R. F. W.; Aray, Y. Intern J Quant Chem 1996, 57, 183.
31. Keith, T. A.; Bader, R. F. W. J Chem Phys 1993, 99, 3669.
32. Cioslowski, J.; Liu, G. H. J Chem Phys 1999, 110, 1882.
33. Schmider, H. L.; Becke, A. D. J Mol Struct (Theochem) 2000, 527, 51.
34. Gillespie, R. J.; Bayles, D.; Platts, J.; Heard, G. L.; Bader, R. F. W. J Phys Chem A 1998, 102, 3407.
35. Baker, J. J Comp Chem 1986, 7, 385.
36. Popelier, P. L. A. Chem Phys Lett 1994, 228, 160.
37. Popelier, P. L. A. Coord Chem Rev 2000, 197, 169.
38. Krokidis, X.; Noury, S.; Silvi, B. J Phys Chem A 1997, 101, 7277.
39. A manifold is a topological object consisting of one GP or a bundle of GPs.
40. Input parameters for searching are read from the MORPHY input deck in the usual manner, details of which may be found in the MORPHY manual.
41. Popelier, P. L. A. Com Phy Commun 1996, 93, 212.
42. Popelier, P. L. A. MORPHY98 - A program written by P. L. A. Popelier with a contribution from R. G. A. Bone. UMIST, Manchester, England, 1998.
43. In the case of non-nuclear maxima one might take the midpoint as an initial guess. However, non-nuclear maxima occurring in lithium clusters, metallic beryllium and alkali metals often lie quite far from the midpoints between nuclear positions.
44. Press, W. H.; Flannery, B. P.; Teucholsky, S. A.; Vetterling, W. T. Numerical Recipes; Cambridge University Press: Cambridge, 1992, 2nd ed.
45. Sayle, R. Program RASMOL: Glaxo-Wellcome: Stevenage, UK, 1994.
46. Leigh, D. A.; Murphy, A.; Smart, J. P.; Deleuze, M. S.; Zerbetto, F. J Am Chem Soc 1998, 120, 6458.
47. Bytheway, I.; Gillespie, R. J.; Tang, T. H.; Bader, R. F. W. Inorg Chem 1995, 34, 2407.
48. Schmider, H. L.; Becke, A. D. J Chem Phys 2002, 116, 3184.
49. Malcolm, N. O. J.; Popelier, P. L. A. unpublished work, 2001.