Optimum basis sets of spherical Gaussian functions and their structure for high-precision calculations of the energies of molecules in the Hartree-Fock approximation

Optics and Spectroscopy (English translation of Optika i Spektroskopiya)

Volumn 100, Issue 6, 2006, Pages 807-817

  Glushkov, V N ^a  

^a OLES HONCHAR DNIPRO NATIONAL UNIVERSITY   (Ukraine)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; GROUND STATE; NONLINEAR SYSTEMS; NUCLEAR ENERGY;

ATOMIC FUNCTIONS; GAUSSIAN FUNCTIONS; MOLECULAR ENERGIES; OPTIMUM BASIS SETS;

MOLECULAR PHYSICS;

EID: 33750161379     PISSN: 0030400X     EISSN: 15626911     Source Type: Journal    
DOI: 10.1134/S0030400X06060014     Document Type: Article

References (59)

1. S. P. Boys, Proc. R. Soc. London, Ser. A 200, 542 (1950).
2. I. Shavitt, in Methods of Computational Physics, Ed. by B. Adler, S. Fernbach, and M. Rotenberg (Academic, New York, 1963), Vol. 2.
3. I. Shavitt, Mol. Phys. 94, 3 (1998).
4. A. V. Luzanov, Covariant Methods and Electronic Models of Molecules (Folio, Kharkov, 1998) [in Russian].
5. R. J. Bartlett, in Modern Electronic Structure Theory, Ed. by D. R. Yarkony (World Sci., Singapore, 1995), Part 2, p. 1048.
6. E. Engel and R. M. Dreizler, J. Comput. Chem. 20, 31 (1999).
7. E. R. Davidson and D. F. Feller, Chem. Rev. 86, 681 (1986).
8. J. Almolof and P. R. Taylor, Adv. Quantum Chem. 22, 301 (1991).
9. T. Helgaker and P. R. Taylor, in Modern Electronic Structure Theory, Ed. by D. R. Yarkony (World Sci., Singapore, 1995), Part 2, p. 727.
10. S. Wilson, in New Methods in Quantum Theory, Ed. by C. A. Tsipis, V. S. Popov, D. R. Herschbaeh, and J. S. Avery (Kluwer, Dordrecht, 1996), NATO ASI Ser., p. 437.
11. S. Huzinaga, J. Chem. Phys. 42, 1293 (1965).
12. H. Patridge, J. Chem. Phys. 90, 1043 (1989).
13. M. W. Schmidt and K. Rudenberg, J. Chem. Phys. 71, 3951 (1979).
14. B. Klahn, J. Chem. Phys. 83, 5749 (1985).
15. V. I. Pupyshev and N. F. Stepanov, in Structure and Energetics of Molecules (IKhTI, Ivanovo, 1990), p. 3 [in Russian].
16. R. N. Hill, Int. J. Quantum Chem. 68, 357 (1998).
17. T. H. Dunning, J. Chem. Phys. 90, 1007 (1989).
18. D. E. Woon and T. H. Dunning, J. Chem. Phys. 103, 4572 (1995).
19. A. K. Wilson, T. van Mourik, and T. H. Dunning, J. Mol. Struct. 388, 339 (1996).
20. S. Wilson and D. Moncrieff, J. Chem. Phys. 105, 3336 (1996).
21. F. Jensen, J. Chem. Phys. 110, 6601 (1999).
22. A. V. Mitin, Phys. Rev. 62, 010501 (2000).
23. S. Wilson and D. Moncrieff, Mol. Phys. 80, 461 (1993).
24. D. Moncrieff and S. Wilson, J. Phys. B 26, 1605 (1993).
25. S. Wilson, Int. J. Quantum Chem. 60, 47 (1996).
26. A. Sadlej, Chem. Phys. Lett. 47, 50 (1977).
27. A. Ya. Tsaune and V. N. Glushkov, Ukr. Fiz. Zh. 26, 576 (1981).
28. A. Ya. Tsaune, A. I. Aprasyukhin, and V. Glushkov, Opt. Spektrosk. 44 (6), 1195 (1978)
29. [Opt. Spectrosc. 44 (6), 697 (1978)].
30. A. A. Frost, J. Chem. Phys. 47, 3707 (1967).
31. S. Y. Chu and A. A. Frost, J. Chem. Phys. 54, 760 (1971).
32. Yu. A. Borisov and D. G. Musalov, Zh. Strukt. Khim. 23, 10 (1982).
33. M. E. Schwartz and L. J. Schaad, J. Chem. Phys. 46, 4112 (1967).
34. A. I. Aprasyukhin, V. N. Glushkov, V. I. Karliǐchuk, and A. Ya. Tsaune, Teor. Éksp. Khim. 20, 84 (1984).
35. C. F. Bunge, J. A. Barrientos, A. V. Bunge, and J. A. Cogordan, Phys. Rev. 46, 3691 (1992).
36. Yu. B. Malykhanov, R. N. Pravosudov, and V. V. Meshkov, Zh. Strukt. Khim. 41, 217 (2000).
37. Yu. B. Malykhanov and V. V. Meshkov, Zh. Strukt. Khim. 43, 13 (2002).
38. V. N. Glushkov and S. Wilson, Adv. Quantum Chem. 39, 123 (2001).
39. V. N. Glushkov and S. Wilson, Int. J. Quantum Chem. 89, 237 (2002).
40. V. N. Glushkov and S. Wilson, Int. J. Quantum Chem. 99, 903 (2004).
41. N. I. Akhiezer and I. M. Glazman, Theory of Linear Operators in Hilbert Space (Frederick Ungar, New York, 1963; Vishcha Shkola, Kharkov, 1977), Vol. 1.
42. P. E. Gill, W. Murray, and M. H. Wright, Practical Optimization (Academic, London, 1981; Mir, Moscow, 1985).
43. D. M. Himmelblau, Applied Nonlinear Programming (McGraw-Hill, New York, 1972; Mir, Moscow, 1975).
44. P. Pulay, Mol. Phys. 17, 197 (1969).
45. P. Pulay, in Modern Electronic Structure Theory, Ed. by D. R. Yarkony (World Sci., Singapore, 1995), Part 2, p. 1191.
46. R. D. Amos, Chem. Phys. Lett. 108, 347 (1984).
47. S. Huzinaga, J. Chem. Phys. 51, 3971 (1969).
48. K. Hirao, J. Chem. Phys. 60, 3215 (1974).
49. R. Carbo and J. M. Riera, Lecture Notes in Chemistry, Ed. by G. Berthier (Springer, Berlin, Heidelberg, New York, 1978), Vol. 5.
50. V. N. Glushkov, Chem. Phys. Lett. 273, 122 (1997).
51. V. N. Glushkov, Int. J. Quantum Chem. 99, 236 (2004).
52. Yu. V. Rakitskiǐ, S. M. Ustinov, and I. G. Chernorutskiǐ, Numerical Methods for Solving Stiff Problems (Nauka, Moscow, 1987) [in Russian].
53. J. Kobus, Chem. Phys. Lett. 202, 7 (1993).
54. M. Bishop and R. W. Wetmore, Mol. Phys. 26, 145 (1973).
55. H. M. Quiney, V. N. Glushkov, and S. Wilson, Int. J. Quantum Chem. 89, 227 (2002).
56. H. M. Quiney, V. N. Glushkov, and S. Wilson, Int. J. Quantum Chem. 99, 950 (2004).
57. G. A. Petersson, T. G. Tensfeldt, and J. A. Montgomery, J. Chem. Phys. 94, 6091 (1991).
58. P. E. Cade and W. M. Huo, J. Chem. Phys. 47, 614 (1967).
59. F. A. Pahl and N. C. Handy, Mol. Phys. 100, 3199 (2002).