A Practical Valence Bond Method: A Configuration Interaction Method Approach with Perturbation Theoretic Facility

Journal of Computational Chemistry

Volumn 25, Issue 4, 2004, Pages 472-478

  Song, Lingchun ^a   Wu, Wei ^a   Zhang, Qianer ^a   Shaik, Sason ^b  

^a XIAMEN UNIVERSITY   (China)

^b HEBREW UNIVERSITY OF JERUSALEM   (Israel)

Author keywords

Configuration interaction method; Perturbation theory; Valence bond method

Indexed keywords

CHLORINE COMPOUNDS; COMPUTATIONAL METHODS; ELECTRONS; LITHIUM COMPOUNDS; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; PERTURBATION TECHNIQUES;

CONFIGURATION INTERACTION METHOD; VALENCE BOND METHOD;

CHEMICAL BONDS;

EID: 1442281412     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.10382     Document Type: Article

References (41)

1. See, for example, Shaik, S.; Shurki, A. Angew Chem 1999, 38, 586.
2. (a) van Lenthe, J. H.; Balint-Kurti, G. G. Chem Phys Lett 1980, 76, 138;
3. (b) van Lenthe, J. H.; Balint-Kurti, G. G. J Chem Phys 1983, 78, 5699
4. Verbeek J.; van Lenthe J.H. J Mol Struct (Theochem) 1991, 229, 115.
5. (a) Hiberty, P. C.; Flament, J. P.; Noizet, E. Chem Phys Lett 1992, 189, 259;
6. (b) Hiberty, P. C.; Shaik, S. Theor Chem Acc 2002, 108, 255.
7. Hiberty, P. C.; Shaik, S. Valence Bond Theory; Cooper D. L., Ed.; Elsevier Science: Amsterdam, 2002, p 187.
8. (a) Buenker, R. J.; Peyerimhoff, S. D. Theor Chim Acta 1975, 39, 217:
9. (b) Buenker, R. J.; Peyerimhoff, S. D.; Butscher, W. Mol Phys 1978, 35, 771;
10. (c) Buenker, R. J.; Shin, S. K.; Peyerimhoff, S. D. Chem Phys 1979, 36, 97.
11. (a) Werner, H. J.; Knowles, P. J. J Chem Phys 1988, 89, 5803;
12. (b) Knowles, P. J.; Werner, H. J. Chem Phys Lett 1988, 145, 514.
13. (a) Werner, H. J. Mol Phys 1996, 89, 645;
14. (b) Celani, P.; Werner, H. J. J Chem Phys 2000, 112, 5546.
15. (a) Siegbahn, P. E. Chem Phys 1977, 25, 197;
16. (b) Siegbahn, P. E. Int J Quantum Chem 1983, 23, 1869.
17. Maitre, P.; Lefour, J.-M.; Ohanessian, G.; Hiberty, P. C. J Phys Chem 1990, 94, 4082.
18. Sironi, M.; Raimondi, M.; Martinazzo, R.; Gianturco, F. A.; Cooper, D. L. Valence Bond Theory; Cooper D. L., Ed.; Elsevier Science: Amsterdam, 2002, p 261.
19. Murphy, R.; Friesner, R.; Ringnalda, M.; Goddard, W. J Chem Phys 1994, 101, 2986.
20. (a) Clarke, N. J.; Raimondi, M.; Sironi, M.; Gerratt, J.; Cooper, D. L. Theor Chem Ace 1998, 99, 8;
21. (b) Martinazzo, R.; Famulari, A.; Raimondi, M.; et al. J Chem Phys 2001, 115, 2917.
22. Wu, W.; Song, L.; Cao, Z.; Zhang, Q.; Shaik, S. J Phys Chem A 2002, 105, 2721.
23. (a) Li, X.; Zhang, Q. Int J Quantum Chem 1989, 36, 599;
24. (b) Wu, W.; Mo, Y.; Zhang, Q. J Mol Struct (Theochem) 1993, 283, 227.
25. McWeeny, R. Int J Quantum Chem 1988, 34, 25.
26. Wu, W.; Mo, Y.; Cao, Z.; Zhang, Q. Valence Bond Theory; Cooper D. L., Ed.; Elsevier Science: Amsterdam, 2002, p 143.
27. Coulson, C. A.; Fisher, I. Philos Mag 1949, 40, 386.
28. Mo, Y.; Lin, Z.; Wu, W.; Zhang, Q. J Phys Chem-US 1996, 100, 11569.
29. Verbeek, J.; Langenberg, J. H.; Byrman, C. P.; Dijkstra, F.; van Lenthe, J. H. TURTLE - An ab Initio VB/VBSCF Program; University of Utrecht: Utrecht, The Netherlands, 1997.
30. (a) Saebo, S.; Pulay, P. Chem Phys Lett 1985, 113, 13;
31. (b) Saebo, S.; Pulay, P. Annu Rev Phys Chem 1993, 44, 213.
32. Hampel, C.; Werner, H. J. J Chem Phys 1996, 104, 6286.
33. Foster, J. M.; Boys, S. F. Rev Mod Phys 1960, 32, 300.
34. Langhoff, S. R.; Davidson, E. R. Int J Quantum Chem 1974, 8, 61.
35. Bruna, P. J.; Peyerimhoff, S. D.; Buenker, R. J. J Chem Phys Lett 1980, 72, 278.
36. Chirgwin, H. B.; Coulson, C. A. Proc R Soc Lond Ser A 1950, 2, 196.
37. Peyerimhoff, S. D.; Skell, P. S.; May, D. D.; Buenker, R. J. J Am Chem Soc 1982, 104, 4515.
38. Wu, W.; Song, L.; Mo, Y.; Zhang, Q. XIAMEN-99 - An Ab Initio Spin-free Valence Bond Program; Xiamen University: Xiamen, 1999.
39. 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. Gaussian 98; Gaussian, Inc.: Pittsburgh, PA, 1998.
40. Shaik, S.; Wu, W.; Dong, K.; Song, L.; Hiberty, P. C. J Phys Chem A 2001, 105, 8226.
41. Wildman, T. A. Chem Phys Lett 1986, 126, 325.