Redundant internal coordinate algorithm for optimization of periodic systems

Journal of Chemical Physics

Volumn 114, Issue 7, 2001, Pages 2919-2923

  Kudin, Konstantin N ^a   Scuseria, Gustavo E ^a   Schlegel, H Bernhard ^b  

^a RICE UNIVERSITY   (United States)

^b WAYNE STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; CRYSTAL LATTICES; ELECTRONIC STRUCTURE; MATHEMATICAL TRANSFORMATIONS; MATRIX ALGEBRA; MOLECULAR CRYSTALS; UREA; VECTORS; VINYL RESINS;

POLYPHENYLENE VINYLENE;

MOLECULAR PHYSICS;

EID: 0035249367     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1340578     Document Type: Article

References (39)

1. For reviews see H. B. Schlegel, in: (a) Modern Electronic Structure Theory, edited by D. R. Yarkony (World Scientific, Singapore, 1995), pp. 495-501);
2. (b) Encyclopedia of Computational Chemistry, edited by P. v R. Schleyer, N. L. Allinger, T. Clark, J. Gasteiger, P. A. Kollman, H. F. Schaefer, and P. R. Schreiner (Wiley, New York, 1998).
3. R. Fletcher, Practical Methods of Optimization (Wiley, Chichester, 1981) and similar texts on optimization algorithms.
4. (a) P. Pulay, G. Fogarasi, F. Pang, and J. E. Boggs, J. Am. Chem. Soc. 101, 2550 (1979);
5. (b) G. Fogarasi, X. Zhou, P. W. Taylor, and P. Pulay, ibid., 114, 8191 (1992);
6. (c) P. Pulay and G. Fogarasi, J. Chem. Phys. 96, 2856 (1992);
7. (d) C. Peng, P. Y. Ayala, H. B. Schlegel, and M. J. Frisch, J. Comput. Chem. 17, 49 (1996);
8. (e) J. Baker, A. Kessi, and B. Delley, J. Chem. Phys. 105, 192 (1996);
9. (f) M. v. Arnim and R. Ahlrichs, ibid. 111, 9183 (1999).
10. (a) H. B. Schlegel, Theor. Chim. Acta 66, 333 (1984);
11. (b) T. H. Fischer and J. Almlof, J. Phys. Chem. 96, 9786 (1992);
12. (c) J. M. Wittbrodt and H. B. Schlegel, J. Mol. Struct.: THEOCHEM 398, 55 (1997).
13. (a) Ö. Farkas and H. B. Schlegel, J. Chem. Phys. 109, 7100 (1998);
14. (b) 111, 10806 (1999);
15. (c) B. Paizs, G. Fogarasi, and P. Pulay, ibid. 109, 6571 (1998);
16. (d) J. Baker, D. Kinghorn, and P. Pulay, ibid. 110, 4986 (1999);
17. (e) S. R. Billeter, A. J. Turner, and W. Thiel. Phys. Chem. Chem. Phys. 2, 2177 (2000);
18. (f) B. Paizs, J. Baker, S. Suhai, and P. Pulay, J. Chem. Phys. 113, 6566 (2000);
19. (g) K. Németh, O. Couland, G. Monard, and J. G. Ángyán, ibid. 113, 5598 (2000);
20. (h) J. Chem. Phys. (submitted);
21. (g) NU-MATH RR-4083, INRIA-Lorrain (unpublished), http://www.inria.fr/ RRRT/RR-4083.html; submitted.
22. G. E. Scuseria, J. Phys. Chem. A 103, 4782 (1999).
23. (a) A. D. Daniels, G. E. Scuseria, Ö. Farkas, and H. B. Schlegel, Int. J. Quantum Chem. 77, 82 (2000);
24. (b) A. van der Vaart, D. Suarez, and K. M. Merz, Jr., J. Chem. Phys. 113, 10512 (2000).
25. J. D. Gale, J. Chem. Soc., Faraday Trans. 93, 629 (1997).
26. I. Souza and J. L. Martins, Phys. Rev. B 55, 8733 (1997).
27. E. B. Wilson, J. C. Decius, and P. C. Cross. Molecular Vibrations (McGraw-Hill, New York, 1955).
28. (a) K. N. Kudin and G. E. Scuseria, Phys. Rev. B 61, 16440 (2000);
29. (b) K. N. Kudin and G. E. Scuseria, Chem. Phys. Lett. 283, 61 (1998);
30. (c) K. N. Kudin and G. E. Scuseria, Chem. Phys. Lett. 289.
31. GAUSSIAN 99, Development Version (Revision B.08+), M. J. Frisch et al., Gaussian, Inc., Pittsburgh, PA (1998).
32. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996); 78, 1396 (1997).
33. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996); 78, 1396 (1997).
34. S. Swaminathan, B. M. Craven, and R. K. McMullan, Acta Crystallogr., Sect. B: Struct. Sci. 40, 300 (1984).
35. (a) B. Rousseau, R. Keuleers, H. O. Desseyn, H. J. Geise, and C. Van Alsenoy, Chem. Phys. Lett. 302, 55 (1999);
36. (b) M. S. Miao, V. E. Van Doren, R. Keuleers, H. O. Desseyn, C. Van Alsenoy, and J. L. Martins, ibid. 316, 297 (2000).
37. K. N. Kudin, H. F. Bettinger, and G. E. Scuseria, Phys. Rev. (in press).
38. R. Improta, V. Barone, K. N. Kudin, and G. E. Scuseria, J. Chem. Phys. (in press).
39. R. Improta, V. Barone, K. N. Kudin, and G. E. Scuseria (unpublished).