Analytic evaluation of nonadiabatic coupling terms at the MR-CI level. I. Formalism

Journal of Chemical Physics

Volumn 120, Issue 16, 2004, Pages 7322-7329

  Lischka, Hans ^a   Dallos, Michal ^a   Szalay, Péter G ^b   Yarkony, David R ^c   Shepard, Ron ^d  

^a UNIVERSITY OF VIENNA   (Austria)

^b EÖTVÖS LORÁND UNIVERSITY   (Hungary)

^c JOHNS HOPKINS UNIVERSITY   (United States)

^d ARGONNE NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; COMPUTATIONAL METHODS; COSTS; ENERGY TRANSFER; FORMALDEHYDE; FUNCTIONS; LINEAR EQUATIONS; MATHEMATICAL MODELS; NUCLEAR ENERGY; OPTIMIZATION; VECTORS;

COMPLETE ACTIVE-SPACE SELF-CONSISTENT FIELD (CASSCF); CONFIGURATION STATE FUNCTIONS (CSF); MOLECULAR ORBITALS (MO); MULTIREFERENCE CONFIGURATION INTERACTION (MR-CI);

MOLECULAR DYNAMICS;

EID: 2342537103     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1668615     Document Type: Article

References (49)

1. P. Pulay, in Applications of Electronic Structure Theory, edited by H. F. Schaefer III (Plenum, New York, 1977), p. 153.
2. Y. Osamura, Y. Yamaguchi, and H. F. Schaefer III, J. Chem. Phys. 77, 383 (1982).
3. R. Krishnan, H. B. Schlegel, and J. A. Pople, J. Chem. Phys. 72, 4654 (1980).
4. J. A. Pople, R. Krishnan, H. B. Schlegel, and J. S. Binkley, Int. J. Quantum Chem., Symp. 13, 225 (1979).
5. R. J. Bartlett, in Geometrical Derivatives of Energy Surfaces and Molecular Properties, edited by P. Jørgensen and J. Simons (Reidel, Dordrecht, 1986), p. 35.
6. P. Jørgensen and J. Simons, J. Chem. Phys. 79, 334 (1983).
7. T. Helgaker and J. Almlöf, Int. J. Quantum Chem. 26, 275 (1984).
8. M. Page, P. Saxe, G. F. Adams, and B. H. Lengsfield, J. Chem. Phys. 81, 434 (1984).
9. R. Shepard, Int. J. Quantum Chem. 31, 33 (1987).
10. R. Shepard, in Modern Electronic Structure Theory, Part I, edited by D. R. Yarkony (World Scientific, Singapore, 1995), p. 345.
11. R. Shepard, H. Lischka, P. G. Szalay, T. Kovar, and M. Ernzerhof, J. Chem. Phys. 96, 2085 (1992).
12. H. Lischka, M. Dallos, and R. Shepard, Mol. Phys. 100, 1647 (2002).
13. H. Lischka, R. Shepard, F. B. Brown, and I. Shavitt, Int. J. Quantum Chem., Quantum Chem. Symp. 15, 91 (1981).
14. R. Shepard, I. Shavitt, R. M. Pitzer et al., Int. J. Quantum Chem., Quantum Chem. Symp. 22, 149 (1988).
15. H. Lischka, R. Shepard, R. M. Pitzer, et al., Phys. Chem. Chem. Phys. 3, 664 (2001).
16. COLUMBUS, An Ab Initio Electronic Structure Program, release 5.8 (2001), written by H. Lischka, R. Shepard, I. Shavitt et al.
17. J. v. Neumann and E. Wigner, Phys. Z. 30, 467 (1929).
18. E. Teller, J. Chem. Phys. 41, 109 (1937).
19. G. Herzberg and H. C. Longuett-Higgins, Discuss. Faraday Soc. 35, 77 (1963).
20. C. A. Mead and D. G. Truhlar, J. Chem. Phys. 70, 2284 (1979).
21. C. A. Mead, J. Chem. Phys. 78, 807 (1983).
22. M. V. Berry, Proc. R. Soc. London, Ser. A 392, 45 (1984).
23. G. J. Atchity, S. S. Xantheas, and K. Ruedenberg, J. Phys. Chem. 95, 1862 (1991).
24. D. R. Yarkony, J. Phys. Chem. A 101, 4263 (1997).
25. D. R. Yarkony, in Modern Electronic Structure Theory, Part I, edited by D. R. Yarkony (World Scientific, Singapore, 1995), p. 642.
26. H. Köppel, W. Domcke, and L. S. Cederbaum, Adv. Chem. Phys. 57, 59 (1984).
27. F. Bernardi, M. Olivucci, and M. A. Robb, Chem. Soc. Rev. 1996, 321.
28. N. Koga and K. Morokuma, Chem. Phys. Lett. 119, 371 (1985).
29. A. Farazdel and M. Dupuis, J. Comput. Chem. 12, 276 (1991).
30. D. R. Yarkony, J. Phys. Chem. 97, 4407 (1993).
31. M. R. Manaa and D. R. Yarkony, J. Chem. Phys. 99, 5251 (1993).
32. N. Ragazos, M. A. Robb, F. Bernardi, and M. Olivucci, Chem. Phys. Lett. 197, 217 (1992).
33. M. J. Bearpark, M. A. Robb, and H. B. Schlegel, Chem. Phys. Lett. 223, 269 (1994).
34. B. H. Lengsfield III, P. Saxe, and D. R. Yarkony, J. Phys. Chem. 81, 4549 (1984).
35. P. Saxe, B. H. Lengsfield, and D. R. Yarkony, Chem. Phys. Lett. 113, 159 (1985).
36. M. Dallos, H. Lischka, R. Shepard, D. R. Yarkony, and P. G. Szalay, J. Chem. Phys. 120, 7330 (2004), following paper.
37. K. K. Docken and J. Hinze, J. Chem. Phys. 57, 4928 (1972).
38. H. J. Werner and W. Meyer, J. Chem. Phys. 74, 5794 (1981).
39. R. N. Diffenderfer and D. R. Yarkony, J. Phys. Chem. 86, 5098 (1982).
40. M. Page, P. Saxe, G. F. Adams, and B. H. Lengsfield III, J. Chem. Phys. 81, 434 (1984).
41. T. Helgaker, in Geometrical Derivatives of Energy Surfaces and Molecular Properties, edited by P. Jørgensen and J. Simons (Reidel, Dordrecht, 1986), p. 1.
42. J. Olsen, K. L. Bak, K. Ruud, T. Helgaker, and P. Jørgensen, Theor. Chim. Acta 90, 421 (1995).
43. K. Ruud, T. Helgaker, J. Olsen, P. Jørgensen, and K. L. Bak, Chem. Phys. Lett. 235, 47 (1995).
44. R. Shepard, in Advances in Chemical Physics, Ab Initio Methods in Quantum Chemistry II, edited by K. P. Lawley (Wiley, New York, 1987), p. 63.
45. N. C. Handy and H. F. Schaefer III, J. Chem. Phys. 81, 5031 (1984).
46. M. R. Manaa and D. R. Yarkony, J. Chem. Phys. 99, 5251 (1993).
47. M. J. Bearpark, M. A. Robb, and H. B. Schlegel, Chem. Phys. Lett. 223, 269 (1994).
48. T. Helgaker, H. J. Aa. Jensen, P. Jørgensen, et al., DALTON, an ab initio electronic structure program, Release 1.0, 1997.
49. T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989).