Analytic energy gradients for multiconfigurational self-consistent field second-order quasidegenerate perturbation theory (MC-QDPT)

Journal of Chemical Physics

Volumn 108, Issue 14, 1998, Pages 5660-5669

  Nakano, Haruyuki ^a   Hirao, Kimihiko ^a   Gordon, Mark S ^b  

^a UNIVERSITY OF TOKYO   (Japan)

^b IOWA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000048342     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.475975     Document Type: Article

References (35)

1. Y. Yamaguchi, Y. Osamura, J. D. Goddard, and H. F. Schaefer, III, A New Dimension to Quantum Chemistry. Analytic Derivative Methods in Ab Initio Molecular Electronic Structure Theory (Oxford University Press, Oxford, 1994).
2. P. Pulay, Adv. Chem. Phys. 69, 241 (1987): P. Pulay, in Modern, Electronic Structure Theory Part II. edited by D. R. Yarkony (World Scientific, Singapore, 1995). p. 1191.
3. P. Pulay, Adv. Chem. Phys. 69, 241 (1987): P. Pulay, in Modern, Electronic Structure Theory Part II. edited by D. R. Yarkony (World Scientific, Singapore, 1995). p. 1191.
4. T. U. Helgaker and P. Jørgensen. Adv. Quantum Chem. 19, 183 (1988).
5. C. Moller and M. S. Plesset, Phys. Rev. 46, 618 (1934).
6. J. A. Pople, R. Krishnan, H. B. Schlegel, and J. S. Binkley. Int. J. Quantum Chem. S13, 225 (1979).
7. P. E. Siegbahn, A. Heiberg, B. O. Roos, and B. Levy. Phys. Scr. 21, 323 (1980); B. O. Roos, P. R. Taylor, and P. E. Siegbahn, Chem. Phys. 48, 157 (1980); B. O. Roos, Int. J. Quantum Chem. S14, 175 (1980).
8. P. E. Siegbahn, A. Heiberg, B. O. Roos, and B. Levy. Phys. Scr. 21, 323 (1980); B. O. Roos, P. R. Taylor, and P. E. Siegbahn, Chem. Phys. 48, 157 (1980); B. O. Roos, Int. J. Quantum Chem. S14, 175 (1980).
9. P. E. Siegbahn, A. Heiberg, B. O. Roos, and B. Levy. Phys. Scr. 21, 323 (1980); B. O. Roos, P. R. Taylor, and P. E. Siegbahn, Chem. Phys. 48, 157 (1980); B. O. Roos, Int. J. Quantum Chem. S14, 175 (1980).
10. K. Ruedenberg and K. R. Sunberg. in Quantum Science. edited by J. L. Calais, O. Goscinski, J. Linderberg, and Y. Ōhrn (Plenum, New York, 1976). p. 505; L. M. Cheung, K. R. Sundberg, and K. Ruedenberg, Int. J. Quantum Chem. 16, 1103 (1979).
11. K. Ruedenberg and K. R. Sunberg. in Quantum Science. edited by J. L. Calais, O. Goscinski, J. Linderberg, and Y. Ōhrn (Plenum, New York, 1976). p. 505; L. M. Cheung, K. R. Sundberg, and K. Ruedenberg, Int. J. Quantum Chem. 16, 1103 (1979).
12. S. Kato and K. Morokuma, Chem. Phys. Lett. 65, 19 (1979).
13. R. Shepard, H. Lischka, P. G. Szalay, T. Kovar, and M. Ernzerhof, J. Chem. Phys. 96, 2085 (1992); R. Shepard, in Modern Electronic Structure Theory Part II. edited by D. R. Yarkony (World Scientific, Singapore, 1995), p. 345, and references therein.
14. R. Shepard, H. Lischka, P. G. Szalay, T. Kovar, and M. Ernzerhof, J. Chem. Phys. 96, 2085 (1992); R. Shepard, in Modern Electronic Structure Theory Part II. edited by D. R. Yarkony (World Scientific, Singapore, 1995), p. 345, and references therein.
15. K. Hirao, Chem. Phys. Lett. 190, 374 (1992); 196, 397 (1992); 201, 59 (1993); Int. J. Quantum Chem. S26, 517 (1992).
16. K. Hirao, Chem. Phys. Lett. 190, 374 (1992); 196, 397 (1992); 201, 59 (1993); Int. J. Quantum Chem. S26, 517 (1992).
17. K. Hirao, Chem. Phys. Lett. 190, 374 (1992); 196, 397 (1992); 201, 59 (1993); Int. J. Quantum Chem. S26, 517 (1992).
18. K. Hirao, Chem. Phys. Lett. 190, 374 (1992); 196, 397 (1992); 201, 59 (1993); Int. J. Quantum Chem. S26, 517 (1992).
19. H. Nakano, J. Chem. Phys. 99. 7983 (1993); H. Nakano, Chem. Phys. Lett. 207, 372 (1993).
20. H. Nakano, J. Chem. Phys. 99. 7983 (1993); H. Nakano, Chem. Phys. Lett. 207, 372 (1993).
21. M. W. Schmidt and M. S. Gordon, Annu Rev. Phys. Chem. (to be published).
22. T. Tsuneda, H. Nakano, and K. Hirao, J. Chem. Phys. 103, 6520 (1995); K. Hirao, H. Nakano, and T. Hashimoto, Chem. Phys. Lett. 235, 430 (1995); H. Nakano, T. Tsuneda, T. Hashimoto, and K. Hirao, J. Chem. Phys. 104, 2312 (1996); T. Hashimoto, H. Nakano, and K. Hirao, ibid. 104, 6244 (1996); Y. Kawashima, K. Nakayama, H. Nakano, and K. Hirao, Chem. Phys. Lett. 267, 82 (1997): K. Nakayama. H. Nakano, and K. Hirao. Int. J. Quantum Chem. 66, 157 (1998).
23. T. Tsuneda, H. Nakano, and K. Hirao, J. Chem. Phys. 103, 6520 (1995); K. Hirao, H. Nakano, and T. Hashimoto, Chem. Phys. Lett. 235, 430 (1995); H. Nakano, T. Tsuneda, T. Hashimoto, and K. Hirao, J. Chem. Phys. 104, 2312 (1996); T. Hashimoto, H. Nakano, and K. Hirao, ibid. 104, 6244 (1996); Y. Kawashima, K. Nakayama, H. Nakano, and K. Hirao, Chem. Phys. Lett. 267, 82 (1997): K. Nakayama. H. Nakano, and K. Hirao. Int. J. Quantum Chem. 66, 157 (1998).
24. T. Tsuneda, H. Nakano, and K. Hirao, J. Chem. Phys. 103, 6520 (1995); K. Hirao, H. Nakano, and T. Hashimoto, Chem. Phys. Lett. 235, 430 (1995); H. Nakano, T. Tsuneda, T. Hashimoto, and K. Hirao, J. Chem. Phys. 104, 2312 (1996); T. Hashimoto, H. Nakano, and K. Hirao, ibid. 104, 6244 (1996); Y. Kawashima, K. Nakayama, H. Nakano, and K. Hirao, Chem. Phys. Lett. 267, 82 (1997): K. Nakayama. H. Nakano, and K. Hirao. Int. J. Quantum Chem. 66, 157 (1998).
25. T. Tsuneda, H. Nakano, and K. Hirao, J. Chem. Phys. 103, 6520 (1995); K. Hirao, H. Nakano, and T. Hashimoto, Chem. Phys. Lett. 235, 430 (1995); H. Nakano, T. Tsuneda, T. Hashimoto, and K. Hirao, J. Chem. Phys. 104, 2312 (1996); T. Hashimoto, H. Nakano, and K. Hirao, ibid. 104, 6244 (1996); Y. Kawashima, K. Nakayama, H. Nakano, and K. Hirao, Chem. Phys. Lett. 267, 82 (1997): K. Nakayama. H. Nakano, and K. Hirao. Int. J. Quantum Chem. 66, 157 (1998).
26. T. Tsuneda, H. Nakano, and K. Hirao, J. Chem. Phys. 103, 6520 (1995); K. Hirao, H. Nakano, and T. Hashimoto, Chem. Phys. Lett. 235, 430 (1995); H. Nakano, T. Tsuneda, T. Hashimoto, and K. Hirao, J. Chem. Phys. 104, 2312 (1996); T. Hashimoto, H. Nakano, and K. Hirao, ibid. 104, 6244 (1996); Y. Kawashima, K. Nakayama, H. Nakano, and K. Hirao, Chem. Phys. Lett. 267, 82 (1997): K. Nakayama. H. Nakano, and K. Hirao. Int. J. Quantum Chem. 66, 157 (1998).
27. T. Tsuneda, H. Nakano, and K. Hirao, J. Chem. Phys. 103, 6520 (1995); K. Hirao, H. Nakano, and T. Hashimoto, Chem. Phys. Lett. 235, 430 (1995); H. Nakano, T. Tsuneda, T. Hashimoto, and K. Hirao, J. Chem. Phys. 104, 2312 (1996); T. Hashimoto, H. Nakano, and K. Hirao, ibid. 104, 6244 (1996); Y. Kawashima, K. Nakayama, H. Nakano, and K. Hirao, Chem. Phys. Lett. 267, 82 (1997): K. Nakayama. H. Nakano, and K. Hirao. Int. J. Quantum Chem. 66, 157 (1998).
28. H. Nakano, K. Nakayama, K. Hirao, and M. Dupuis, J. Chem. Phys. 106, 4912 (1997).
29. P. Jørgensen and T. Helgaker. J. Chem. Phys. 89, 1560 (1988).
30. N. C. Handy and H. F. Schaefer, J. Chem. Phys. 81, 5031 (1984).
31. C. C. J. Roothaan and P. S. Bagus, Methods Comput. Phys. 2, 47 (1963).
32. T. Nakajima and S. Kato, J. Chem. Phys. 105, 5927 (1996).
33. Y. Osamura, Y. Yamaguchi, and H. F. Schaefer III, J. Chem. Phys. 77, 383 (1982).
34. M. W. Schmidt, K. K. Baldridge, J. A. Boatz, S. T. Elbert, M. S. Gordon, J. H. Jensen, S. Koseki, N. Matsunaga, K. A. Nguyen, S. Su, T. L. Windus. M. Dupuis, and J. A. Montgomery, Jr., J. Comp. Chem. 14, 1347 (1993).
35. MR2D Ver. 2, H. Nakano, University of Tokyo, 1995.