A full configuration interaction calculation based on Slater determinants. Application to AlH spectroscopic constants

Yuri Tsuchiya; Toshimasa Ishida; Hideki Katagiri

doi:10.14827/jccj1999.12.301

Yuri Tsuchiya, Toshimasa Ishida, Hideki Katagiri

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JOURNAL FREE ACCESS

2000 Volume 12 Issue 4 Pages 301-308

DOI https://doi.org/10.14827/jccj1999.12.301

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Published: December 31, 2000 Received: November 06, 2000 Available on J-STAGE: August 13, 2009 Accepted: November 28, 2000 Advance online publication: - Revised: -
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Date of correction: August 13, 2009 Reason for correction: - Correction: CITATION Details: Wrong : [1] A. Szabo and N. S. Ostland, Modern Quantum Chemistry Introduction to Advanced Electronic Structure Theory, Macmillan Publishing, New York, 1982.
[2] W. A. Lester, Jr. and B. L. Ham-mond, Annu. Rev. Phys. Chem. 41 (1990) 283.
[3] T. v. Mourik and J. H. v. Lenthe, J. Chem. Phys. 102 (1995) 7479.
[4] J. Olsen, P. Jørgensen, H. Koch, A. Balkova, and R. J. Bartlett, J. Chem. Phys. 104 (1996) 8007.
[5] P. J. Knowles, K. Stark, and H.-J. Werner, Chem. Phys. Lett. 185 (1991) 555.
[6] C. W. Bauschlicher, Jr. and S. R. Langhoff, Adv. Chem. Phys. 77 (1990) 103.
[7] P. E. M. Siegbahn, Chem. Phys. Lett. 109 (1984) 417.
[8] P. E. M. Siegbahn, J. Almlof, A. Heiberg, and B. O. Roos, J. Chem. Phys. 74 (1981) 2384.
[9] B. O. Roos, P. R. Taylor, and P. E. M. Siegbahn, Chem. Phys. 48 (1980) 157.
[10] P. J. Knowles and N. C. Handy, Chem. Phys. Lett. 111 (1984) 315.
[11] P. J. Knowles and N. C. Handy, Computer Physics Communications. 54 (1989) 75.
[12] P. J. Knowles, Chem. Phys. Lett. 155 (1989) 513.
[13] P. J. Knowles and N. C. Handy, J. Chem. Phys. 91 (1989) 2396.
[14] J. Olsen, B. O. Roos, P. Jørgensen, and H. J. Aa, Jensen, J. Chem. Phys. 89 (1988) 2185.
[15] J. Olsen, P. Jørgensen, and J. Simons, Chem. Phys. Lett. 169 (1990) 463.
[16] S. Zarrabian, C. R. Sarma and J. Paldus, Chem. Phys. Lett. 158 (1989) 183.
[17] R. J. Harrison and S. Zarrabian, Chem. Phys. Lett. 158 (1989) 393.
[18] E. R. Davidson, J. Comput. Phys. 17 (1975) 84.
[19] B. Liu, Proceedings from a workshop of the National Resource for Computation in Chemistry, Numerical Algorithms in Chemistry : Algebraic Methods, August, 1978, Berkeley.University of California, Berkeley, 1978, p. 49.
[20] For example, H. G. Hecht, Mathematics in Chemistry. An Introduction to Modern Methods, Prentice Hall, New Jersey, 1990.
[21] N. C. Handy, Chem. Phys. Lett. 74 (1980) 280.
[22] M. Dupuis, J. D. Watts, H. O. Villar, and G. J. B. Hurst, Quantum Chemistry Program HONDO7.
[23] W. J. Hehre, R. F. Stewart, and J. A. Pople, J. Chem. Phys. 51, (1969) 2657.
[24] A. D. Mclean and G. S. Chandler, J. Chem. Phys. 72, (1980) 5639. One set of d polarization functions with α = 0.311 is augmented.
[25] N. Sato, S. Nanbu, and S. Iwata, Chem. Phys. Lett. 146 (1988) 275.
[26] J. W. Cooley, Math, Comp. 15, (1961) 313.
[27] K. P. Huber and G. Herzberg, Molecular Spectra and Molecular Structure IV. Constants of Diatomic Molecules, Van Nostrand Reinhold, 1979.
[28] P. Baltayan and O. Nedelec, J. Chem. Phys. 70, (1974) 2399.

Right : [1] A. Szabo and N. S. Ostland, Modern Quantum Chemistry Introduction to Advanced Electronic Structure Theory, Macmillan Publishing, New York, 1982.
[2] W. A. Lester, Jr. and B. L. Ham-mond, Annu. Rev. Phys. Chem. 41 (1990) 283.
[3] T. v. Mourik and J. H. v. Lenthe, J. Chem. Phys. 102 (1995) 7479.
[4] J. Olsen, P. Jørgensen, H. Koch, A. Balkova, and R. J. Bartlett, J. Chem. Phys. 104 (1996) 8007.
[5] P. J. Knowles, K. Stark, and H.-J. Werner, Chem. Phys. Lett. 185 (1991) 555.
[6] C. W. Bauschlicher, Jr. and S. R. Langhoff, Adv. Chem. Phys. 77 (1990) 103.
[7] P. E. M. Siegbahn, Chem. Phys. Lett. 109 (1984) 417.
[8] P. E. M. Siegbahn, J. Almlof, A. Heiberg, and B. O. Roos, J. Chem. Phys. 74 (1981) 2384.
[9] B. O. Roos, P. R. Taylor, and P. E. M. Siegbahn, Chem. Phys. 48 (1980) 157.
[10] P. J. Knowles and N. C. Handy, Chem. Phys. Lett. 111 (1984) 315.
[11] P. J. Knowles and N. C. Handy, Computer Physics Communications. 54 (1989) 75.
[12] P. J. Knowles, Chem. Phys. Lett. 155 (1989) 513.
[13] P. J. Knowles and N. C. Handy, J. Chem. Phys. 91 (1989) 2396.
[14] J. Olsen, B. O. Roos, P. Jørgensen, and H. J. Aa, Jensen, J. Chem. Phys. 89 (1988) 2185.
[15] J. Olsen, P. Jørgensen, and J. Simons, Chem. Phys. Lett. 169 (1990) 463.
[16] S. Zarrabian, C. R. Sarma and J. Paldus, Chem. Phys. Lett. 158 (1989) 183.
[17] R. J. Harrison and S. Zarrabian, Chem. Phys. Lett. 158 (1989) 393.
[18] E. R. Davidson, J. Comput. Phys. 17 (1975) 84.
[19] B. Liu, Proceedings from a workshop of the National Resource for Computation in Chemistry, Numerical Algorithms in Chemistry : Algebraic Methods, August, 1978, Berkeley.University of California, Berkeley, 1978, p. 49.
[20] For example, H. G. Hecht, Mathematics in Chemistry. An Introduction to Modern Methods, Prentice Hall, New Jersey, 1990.
[21] N. C. Handy, Chem. Phys. Lett. 74 (1980) 280.
[22] M. Dupuis, J. D. Watts, H. O. Villar, and G. J. B. Hurst, Quantum Chemistry Program HONDO7.
[23] W. J. Hehre, R. F. Stewart, and J. A. Pople, J. Chem. Phys. 51, (1969) 2657.
[24] A. D. Mclean and G. S. Chandler, J. Chem. Phys. 72, (1980) 5639. One set of d polarization functions with α = 0.311 is augmented.
[25] N. Sato, S. Nanbu, and S. Iwata, Chem. Phys. Lett. 146 (1988) 275.
[26] J. W. Cooley, Math, Comp. 15, (1961) 313.
[27] K. P. Huber and G. Herzberg, Molecular Spectra and Molecular Structure IV. Constants of Diatomic Molecules, Van Nostrand Reinhold, 1979.
[28] P. Baltayan and O. Nedelec, J. Chem. Phys. 70, (1974) 2399.

Abstract

Full configuration interaction (FCI) calculations are carried out using the Slater determinant-based algorithm by Knowles and Handy. The linear combination of Slater determinants for singlet states that they mentioned is exploited and timing data is reported. A test calculation is performed for the Li₂ molecule. The Schrodinger equation for the nuclear motion is olved to obtain spectroscopic constants for AlH. The constants obtained are in agreement with experiment within error of 4% on average.

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