Software news & updates XMVB*: A program for ab initio nonorthogonal valence bond computations

Journal of Computational Chemistry

Volumn 26, Issue 5, 2005, Pages 514-521

  Song, Lingchun ^a   Mo, Yirong ^a,b   Zhang, Qianer ^a   Wu, Wei ^a  

^a XIAMEN UNIVERSITY   (China)

^b WESTERN MICHIGAN UNIVERSITY   (United States)

Author keywords

Valence bond computations; XMVB

Indexed keywords

BREATHING ORBITAL VALENCE BOND (BOVB); MESSAGE PASSING INTERFACE (MPI); VALENCE BOND COMPUTATIONS; VALENCE BOND CONFIGURATION INTERACTION (VBCI);

ALGORITHMS; CHEMICAL REACTIONS; COMPUTER SOFTWARE; ETHANE; HAMILTONIANS; MATRIX ALGEBRA; RESONANCE;

CHEMICAL BONDS;

EID: 16244371320     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.20187     Document Type: Article

References (54)

1. For example, see Cooper, D. L., Ed. Valance Bond Theory; Elsevier Science: Amsterdam, 2001.
2. Verbeek, J.; Langenberg, J. H.; Byrman, C. P.; Dijkstra, F.; van Lenthe, J. H. Turtle: An Ab Initio VB/VBSCF Program; Utrecht University: Utrecht, 1988-2001.
3. Li, J.; McWeeny, R. Int J Quantum Chem 2002, 89, 208.
4. (a) Cooper, D. L.; Thorsteinsson, T.; Gerratt, J. Int J Quantum Chem 1997, 65, 439;
5. (b) Cooper, D. L.; Thorsteinsson, T.; Gerratt, J. Adv Quantum Chem 1998, 32, 51.
6. (a) Slater, J. C. Phys Rev 1931, 38, 1109;
7. (b) Slater, J. C. Phys Rev 1931, 37, 481.
8. (a) Pauling, L. J Am Chem Soc 1931, 53, 1367;
9. (b) Pauling, L. J Am Chem Soc 1931, 53, 3225.
10. Mo, Y.; Wu, W.; Zhang, Q. Chem Res Chin Univ 1993, 9, 335.
11. (a) Verbeek, J.; van Lenthe, J. H. J Mol Struct (Theochem) 1991, 229, 115;
12. (b) van Lenthe, J. H. Int J Quantum Chem 1991, 40, 201;
13. (c) Balint-Kurti, G. G.; Benneyworth, P. R.; Davis, M. J.; Williams, I. H. J Phys Chem 1992, 96, 4346.
14. (a) Hiberty, P. C.; Flament, J. P.; Noizet, E. Chem Phys Lett 1992, 189, 259;
15. (b) Hiberty, P. C.; Shaik, S. Theor Chem Ace 2002, 108, 255.
16. (a) Wu, W.; Song, L.; Cao, Z.; Zhang, Q.; Shaik, S. J Phys Chem A 2002, 105, 2721;
17. (b) Song, L.; Wu, W.; Zhang, Q.; Shaik, S. J Comput Chem 2004, 25, 472.
18. (a) Li, X.; Zhang, Q. Int J Quantum Chem 1989, 36, 599;
19. (b) Zhang, Q.; Li, X. J Mol Struct 1989, 189, 413.
20. Chirgwin, H. B.; Coulson, C. A. Proc R Soc Lond Ser A 1950, 2, 196.
21. Gallup, G. A.; Norbeck, J. M. Chem Phys Lett 1973, 21, 495.
22. (a) Wu, W.; Mo, Y.; Zhang, Q. Sci China B 1995, 25, 1247;
23. (b) Wu, W.; Wu, A.; Mo, Y.; Lin, M.; Zhang, Q. Int J Quantum Chem 1998, 67, 287;
24. (c) Wu, W.; Mo, Y.; Cao, Z.; Zhang, Q. Valence Bond Theory, Cooper, D. L., Ed.; Elsevier Science: Amsterdam, 2001, p. 143.
25. Lowdin, P. O. Phys Rev 1955, 56, 340.
26. Presser, F.; Hagstrom, S. J Chem Phys 1968, 48, 4807.
27. Verbeek, J.; van Lenthe, J. H. J Mol Struct (Theochem) 1991, 229, 115.
28. Levy, B.; Berthier, G. Int J Quantum Chem 1968, 2, 307.
29. (a) Fletcher, R.; Powell, M. J. D. Comp J 1963, 6, 163;
30. (b) Powell, M. J. D. J Inst Math Appl 1971, 7, 21;
31. (c) Fletcher, R. Practical Methods of Optimization; John Wiley and Sons Inc., 1987, 2nd Ed.
32. Greg, B.; Raja, D.; James, V. Proceedings of Supercomputing Symposium '94; John, W. R., Ed.; University of Toronto, 1994, p. 379.
33. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A., Jr.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Baboul, A. G.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Andres, J. L.; Gonzalez, C.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Guassian 98; Gaussian, Inc.: Pittsburgh, PA, 1998.
34. (a) Liu, B. J Chem Phys 1973, 58, 1925;
35. (b) Siegbahn, P.; Liu, B. J Chem Phys 1978, 68, 2457.
36. Song, L.; Wu, W.; Hiberty, P. C.; Danovich, D.; Shaik, S. Chem Eur J 2003, 9, 4540.
37. Shaik, S.; Shurki, A. Angew Chem Int 1999, 38, 586.
38. Brunck, T. K.; Weinhold, F. J Am Chem Soc 1979, 101, 1700.
39. Schleyer, P. v. R.; Kaupp, M.; Hampel, F.; Bremer, M.; Mislow, K. J Am Chem Soc 1992, 114, 6791.
40. Pophristic, V.; Goodman, L. Nature 2001, 411, 565.
41. (a) Mo, Y.; Peyerimhoff, S. D. J Chem Phys 1998, 109, 1687;
42. (b) Mo, Y. J Chem Phys 2003, 119, 1300.
43. Mo, Y.; Lin, Z.; Wu, W.; Zhang, Q. J Phys Chem 1996, 100, 11569.
44. Mo, Y.; Wu, W.; Song, L.; Lin, M.; Zhang, Q.; Gao, J. Angew Chem Int 2004, 43, 1986.
45. Wu, W.; Shaik, S. Phys Chem Lett 1999, 301, 37.
46. Song, L.; Wu, W.; Zhang, Q.; Shaik, S. J Phys Chem A 2004, 108, 6017.
47. Mo, Y.; Song, L.; Wu, W.; Zhang, Q. J Am Chem Soc 2004, 126, 3974.
48. Song, L.; Wu, W.; Dong, K.; Hiberty, P. C.; Shaik, S. J Phys Chem A 2002, 106, 11361.
49. Shaik, S.; Wu, W.; Dong, K.; Song, L.; Hiberty, P. C. J Phys Chem A 2001, 105, 8226.
50. Shaik, S.; de Visser, S. P.; Wu, W.; Song, L.; Hiberty, P. C. J Phys Chem A 2002, 106, 5043.
51. Harris, N.; Wu, W.; Saunders, W. H.; Shaik, S. J Am Chem Soc 2000, 122, 6754.
52. Wu, W.; Shaik, S.; Saunders, W. H. J Phys Chem A 2002, 106, 11616.
53. Braida, B.; Thogersen, L.; Wu, W.; Hiberty, P. C. J Am Chem Soc 2002, 124, 11781.
54. Su, P.; Song, L.; Wu, W.; Hiberty, P. C.; Shaik, S. J Am Chem Soc 2004, 126, 13539.