MC-QCISD: Multi-coefficient correlation method based on quadratic configuration interaction with single and double excitations

Journal of Physical Chemistry A

Volumn 104, Issue 26, 2000, Pages 6111-6116

  Fast, Patton L ^a   Truhlar, Donald G ^a  

^a University of Minnesota   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; CHEMICAL REACTIONS; ELECTRON ENERGY LEVELS; ELECTRONIC STRUCTURE; ENTHALPY; FREE ENERGY; MOLECULAR VIBRATIONS; OPTIMIZATION;

MULTI COEFFICIENT CORRELATION METHOD; POTENTIAL ENERGY SURFACE; QUADRATIC CONFIGURATION INTERACTION; THERMOCHEMISTRY;

MOLECULAR DYNAMICS;

EID: 0034225915     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp000408i     Document Type: Article

References (57)

1. Brown, F. B.; Truhlar, D. G, Chem. Phys. Lett. 1985, 777, 307.
2. (a) Sleekier, R.; Schwenke, D. W.; Brown, R B.; Truhlar, D. G. Chem. Phys. Lett. 1985, 727,475.
3. (b) Schwenke, D. W.; Sleekier, R.; Brown, F. B.; Truhlar, D. G. J. Chem. Phys. 1986, 84, 5706.
4. Schwenke, D. W.; Tucker, S. C.; Steckler, R.; Brown, F. B.; Lynch, G. C.; Truhlar, D. G.; Garrett, B. C. J. Chem. Phys. 1989, 90, 3110.
5. Lynch, G. C.; Truhlar, D. G.; Brown, F. B.; Zhao, J.-g. Hyperfme Interactions 1994, 87, 885.
6. Corchado, J. C.; Truhlar, D. G. In Combined Quantum Mechanical and Molecular Mechanical Methods; Gao, J., Thompson, M. A., Eds.; ACS Symposium Series 712; American Chemical Society: Washington, DC, 1998; p 106.
7. Gordon, M. S.; Truhlar, D. G. J. Am. Chem. Soc. 1986, 705, 5412.
8. Gordon, M. S.; Truhlar D. G. Int. J. Quantum Chem. 1987,31, 81.
9. Gordon, M. S.; Nguyen, K. A.; Truhlar, D. G. J. Phys. Chem. 1989, 93, 7356.
10. Rossi, I.; Truhlar, D. G. Chem. Phys. Lett. 1995, 234. 64.
11. (a) Siegbahn, P. E. M.; Blomberg, M. R. A.; Svensson, M.; Boussard, P. J. E. J. Chem. Phys. 1995, 702, 5377.
12. (b) Siegbahn, P. E. M.; Crabtree, R. H. J. Am. Chem. Soc. 1996, 118, 4442.
13. Blomberg, M. R. A.; Siegbahn, P. E. M. In Computational Thermochemistry', Irikura, K. K., Frurip, D. J., Eds.; ACS Symposium Series 677; Americal Chemical Society: Washington, DC, 1998; p 197.
14. Fast, P. L.; Corchado, J. C.; Sanchez, M. L.; Truhlar, D. G. J. Phys. Chem. A 1999, 103, 3139.
15. Fast, P. L.; Corchado, J. C.; Sanchez, M. L.; Truhlar, D. G. J. Phys. Chem.A 1999, 103, 5129.
16. Tratz, C. M.; Fast, P. L.; Truhlar, D. G. PhysChemComm 1999,2, article 14.
17. Nyden, M. R.; Petersson, G. A. J. Chem. Phys. 1981, 75, 1843.
18. Ochterski, J. W.; Petersson, G. A.; Montgomery, J. A., Jr. J. Chem. Phys. 1996, 104, 2598.
19. Petersson, G. A.; Malick, D. K.; Wilson, W. G.; Ochterski, J. W.; Montgomery, J. A., Jr.; Frisch, M. J. J. Chem. Phys. 1998, 709, 10570.
20. Ochterski, J. W.; Petersson, G. A.; Wiberg, K. B. J. Am. Chem. Soc. 1995,777, 11299.
21. Dunning, T. H., Jr., J. Chem. Phys. 1989, 90, 1007.
22. Feller, D. J. Chem. Phys. 1992, 96, 6104.
23. Martin, J. M. L.; Taylor, P. R. Chem. Phys. Lett. 1996, 248, 336.
24. Martin, J. M. L. Chem. Phys. Lett. 1996, 259, 669.
25. Helgaker, T.; Klopper, W.; Koch, H.; Noga, J. J. Chem. Phys. 1997, 700, 9639.
26. Halkier, A.; Helgaker, T.; JpTgensen, P.; Klopper, W.; Koch, H.; Olsen, J.; Wilson, A. K. Chem. Phys. Lett. 1998, 286, 243.
27. Martin, J. M. L. In Computational Tliermochemistry; Irikura, K. K., Frurip, D. J., Eds.; ACS Symposium Series 677; American Chemical Society: Washington, DC, 1998, p 212.
28. Petersson, G. A. In Computational Thermochemistry; Irikura, K. K., Frurip, D. J., Eds.; ACS Symposium Series 677; American Chemical Society: Washington, DC, 1998, p 237.
29. Truhlar, D. G. Chem, Phys. Lett. 1998, 294, 45.
30. Fast, P. L.; Sanchez, M. L.; Truhlar, D. G. J. Chem. Phys. 1999, 777,2921.
31. Curtiss, L. A.; Raghavachari, K.; Trucks, G. W.; Pople, J. A. J. Chem. Phys. 1991,94,1221.
32. Curtiss, L. A.; Raghavachari, K. In Computational Thermochemistry; Irikura, K. K., Frurip, D. J., Eds.; ACS Symposium Series 677; American Chemical Society: Washington, DC, 1998, p 176.
33. Curtiss, L. A.; Raghavachari, K.; Redfern, P. C.; Rassolov, V.; Pople, J. A. J. Chem. Phys. 1998, 709, 7764.
34. See, e.g., (a) Durant, J. L.; Rohlfmg, C. M. J. Chem. Phys. 1993, 98, 8031.
35. (b) Curtiss, L. A.; Redfern, P. C.; Raghavachari, K.; Rassolov, V.; Pople, J. A. J. Chem. Phys. 1999, 770,4703.
36. Curtiss, L. A.; Redfern, P. C.; Raghavachari, K.; Pople, J. A. J. Chem. Phys. 1998, 709, 42.
37. Curtiss, L. A.; Redfern, P. C.; Raghavachari, K.; Rassolov, V.; Pople, J. A. J. Chem. Phys. 1999, 770, 4703.
38. Fast, P. L.; Sanchez, M. L.; Corchado, J. C.; Truhlar, D. G. J. Chem. Phys. 1999, 770, 11679.
39. Fast, P. L.; Sanchez, M. L.; Truhlar, D. G. Chem. Phys. Lett. 1999, 306, 407.
40. Curtiss, L. A.; Raghavachari, K.; Redfern, P. C; Pople, J. A. J. Chem. Phys. 2000, 772, 1125.
41. Hehre, W. J.; Radom, L.; Schleyer, P. v. R.; Pople, J. A. Ab Initio Molecular Orbital Theory; Wiley: New York, 1986.
42. (a) Chuang, Y.-Y.; Truhlar, D. G. J. Phys. Chem. A 1999, 703, 651.
43. (b) Rodgers, J. M.; Fast, P. L.; Truhlar, D. G. J. Chem. Phys. 2000, 772,3141.
44. Hammond, G. S. J. Am. Chem. Soc. 1955, 77, 334.
45. Durant, J. L. In Computational Thermochemistry; Irikura, K. K., Frurip, D. J., Eds.; ACS Symposium Series 677; American Chemical Society: Washington, DC, 1998, p 267.
46. Chuang, Y.-Y.; Coitino, E. L.; Truhlar, D. G. J. Phys. Chem. A 2000, 104, 446.
47. Pople, J. A.; Head-Gordon, M.; Raghavachari, K. J. Chem. Phys. 1987, 87, 5968.
48. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A.; 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.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, L; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B. G.; Chen, W.; Wong, M. W.; Andres, J. L.; Head-Gordon, M.; Replogle E. S.; Pople, J. A. Gaussian 98 (Revision A.7), Gaussian, Inc.: Pittsburgh, PA, 1998.
49. (a) Pople, J. A.; Hehre, W. J. J. Comput. Phys. 1978, 27, 161.
50. (b) Schlegel, H. B. J. Chem. Phys. 1982, 77, 3676.
51. The MP2(full)/6-31G(d) geometries are available at the website http://chemistry.anl.gov/compmat/G2-97.htm.
52. (a) Dunning, T. H., Jr. J. Chem. Phys. 1989, 90, 1007.
53. (b) Woon, D. E.; Dunning, T. H., Jr. J. Chem. Phys. 1993, 98, 1358.
54. (a) Martin, J. M. L.; de Oliveira, G. J. Chem. Phys. 1999, 111, 1843.
55. (b) Bauschlicher, C. W.; Ricca, A. J. Phys. Chem. A 1998, 702, 8044.
56. Martin, J. M. L. J. Chem. Phys. 1998, 108, 2791.
57. Bauschlicher, C. W., Jr.; Partridge, H. Chem. Phys. Lett. 1995, 240, 533.