Can a single-reference approach provide a balanced description of ground and excited states? A comparison of the completely renormalized equation-of-motion coupled-cluster method with multireference quasidegenerate perturbation theory near a conical intersection and along a photodissociation coordinate in ammonia

Journal of Physical Chemistry A

Volumn 109, Issue 51, 2005, Pages 11643-11646

  Nangia, Shikha ^a   Truhlar, Donald G ^a   McGuire, Michael J ^b   Piecuch, Piotr ^b  

^a University of Minnesota   (United States)

^b MICHIGAN STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

MULTICONFIGURATION QUASIDEGENERATE PERTURBATION THEORY (MC-QDPT); MULTIREFERENCE (MR) METHODS; NONITERATIVE TREATMENTS; SINGLE-REFERENCE (SR) METHODS;

AMMONIA; EQUATIONS OF MOTION; PERTURBATION TECHNIQUES; PHOTODISSOCIATION; POTENTIAL ENERGY;

GROUND STATE;

EID: 30344443100     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0556355     Document Type: Article

References (35)

1. Raghavachari, K.; Anderson, J. B. J. Phys. Chem. 1996, 100, 12960.
2. Kohn, W.; Becke, A. D.; Parr, C. A. J. Phys. Chem. 1996, 100, 12974.
3. Pople, J. A. Rev. Mod. Phys. 1999, 71, 1267.
4. (a) Monkhorst, H. Int. J. Quantum Chem. Symp. 1977, 11, 421.
5. (b) Daalgard, E.; Monkhorst, H. Phys. Rev. A 1983, 28, 1217.
6. (c) Takahashi, M.; Paldus, J. J. Chem. Phys. 1986, 85, 1486.
7. (d) Koch, H.; Jørgensen, P. J. Chem. Phys. 1990, 93, 3333, 3345.
8. (a) Geertsen, J.; Rittby, M.; Bartlett, R. J. Chem. Phys. Lett. 1989, 164, 57.
9. (b) Stanton, J. F.; Bartlett, R. J. J. Chem. Phys. 1993, 98, 7029.
10. (c) Kowalski, K.; Piecuch, P. J. Chem. Phys. 2001, 115, 643.
11. See also Piecuch, P.; Bartlett, R. J. Adv. Quantum Chem. 1999, 34, 295.
12. (a) Xantheas, S. S.; Achity, G, J.; Elbert, S. T.; Ruedenberg, K. R. J. Chem. Phys. 1991, 94, 8054.
13. (b) Roos, B. O.; Fulscher, M.; Merchan, M.; Serrano-Andres, L. In Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy; Langhoff, S. R., Ed.; Kluwer: Dordrecht, The Netherlands, 1995; p 357.
14. Lischka, H.; Shepard, R.; Pitzer, R. M.; Shavitt, I.; Dallos, M.; Müller, T.; Szalay, P. G.; Seth, M.; Kedziora, G. S.; Yabushita, S.; Zhang, Z. Phys. Chem. Chem. Phys. 2001, 3, 664.
15. (a) Piecuch, P.; Kowalski, K. In Computational Chemistry: Reviews of Current Trends; Leszczyński, J., Ed.; World Scientific: Singapore, 2000; Vol. 5, pp 1-104.
16. (b) Kowalski, K.; Piecuch, P. J. Chem. Phys. 2000, 113, 18-35.
17. (c) Piecuch, P.; Włoch, M. J. Chem. Phys., in press.
18. Kowalski, K.; Piecuch, P. J. Chem. Phys. 2001, 115, 2966.
19. Kowalski, K.; Piecuch, P. J. Chem. Phys. 2002, 116, 7411.
20. (a) Piecuch, P.; Kowalski, K.; Pimienta, I. S. O.; Kucharski, S. A. In Low-Lying Potential Energy Surfaces; Hoffmann, M. R., Dyall, K. G., Eds.; ACS Symposium Series, Vol. 828; American Chemican Society: Washington, DC, 2002; pp 31-64.
21. (b) Piecuch, P.; Kowalski, K.; Pimienta, I. S. O.; McGuire, M. J. Int. Rev. Phys. Chem. 2002, 21, 527-655.
22. (c) Piecuch, P.; Pimienta, I. S. O.; Fan, P.-D.; Kowalski, K. In Progress in Theoretical Chemistry and Physics; Maruani, J., Lefebvre, R., Brändas, E., Eds.; Advanced Topics in Theoretical Chemical Physics, Vol. 12; Kluwer: Dordrecht, The Netherlands, 2003; pp 119-206.
23. (d) Piecuch, P.; Kowalski, K.; Pimienta, I. S. O.; Fan, P.-D.; Lodriguito, M.; McGuire, M. J.; Kucharski, S. A.; Kuś, T.; Musiał, M. Theor. Chem. Acc. 2004, 112, 349-393.
24. Kowalski, K.; Piecuch, P. J. Chem. Phys. 2004, 120, 1715.
25. Włoch, M.; Gour, J. R.; Kowalski, K.; Piecuch, P. J. Chem. Phys. 2005, 122, 214107.
26. (a) Nakano H. J. Chem. Phys. 1993, 99, 7983.
27. (b) Nakano, H. Chem. Phys. Lett. 1993, 207, 372.
28. Nakano, H.; Nakajima, T.; Tsuneda, T.; Hirao, K. THEOCHEM 2001, 573, 91.
29. Raghavachari, K.; Trucks, G. W.; Pople, J. A.; Head-Gordon, M. Chem. Phys. Lett. 1989, 157, 479.
30. Krishnan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. J. Chem. Phys. 1980, 72, 650.
31. Frisch, M. J.; Pople, J. A.; Binkley, J. S. J. Chem. Phys. 1984, 80, 3265.
32. Nakamura, H.; Xidos, J. D.; Thompson, J. D.; Li, J.; Zhu, T.; Lynch, B. J.; Volobuev, Y.; Liotard, D. A.; Cramer, .C. J.; Truhlar, D. G. HONDOPLUS-v.4.6, based on HONDO-v.99.6; University of Minnesota: Minneapolis, 2004.
33. Dupuis, M.; Marquez, A.; Davidson, E. R. HONDO 99.6, based on HONDO95.3; Dupuis, M., Marquez, A., Davidson, E. R., Eds.; Quantum Chemistry Program Exchange (QCPE): Indiana University, Bloomington, IN, 47405; 1999.
34. Piecuch, P.; Kucharski, S. A.; Kowalski, K.; Musiał, M. Comput. Phys. Commun. 2002, 149, 71-96.
35. Schmidt, M. W.; Baldridge, K. K.; Boatz, J. A.; Elbert, S. T.; Gordon, M. S.; Jensen, J. H.; Koseki, S.; Matsunaga, N.; Nguyen, K. A.; Su, S.; Windus, T. L.; Dupuis, M.; Montgomery, J. A. J. Comput. Chem. 1993, 14, 1347-1363.