APPLICATION OF EXPLICITLY CORRELATED GAUSSIAN FUNCTIONS TO LARGE SCALE CALCULATIONS ON SMALL ATOMS AND MOLECULES
Komasa Jacek 1, Cencek Wojciech 1, Rychlewski Jacek 1,2
1 Department of Chemistry, Adam Mickiewicz University, Grunwaldzka 6,
60-780 Poznań, Poland
2Poznań Supercomputing and Networking Center, Wieniawskiego 17/19,
61-712 Poznań, Poland
e-mail: komasa@rose.man.poznan.pl, cencek@rose.man.poznan.pl,
rychlew@rose.man.poznan.pl
DOI: 10.12921/cmst.1996.02.01.87-100
OAI: oai:lib.psnc.pl:477
Abstract:
Exponentially Correlated Gaussian wave functions are applied to variational calculations of the total electronic energy of several a few-electron atomic and molecular systems. It is shown that this powerful approach enables to obtain extremely accurate results not only for two-electron systems but also for three- and four-electron atoms and molecules.
References:
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[2] W. Kołos and L. Wolniewicz, J. Chem. Phys. 41, 3663 (1964).
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[4] J. W. Liu and S. Hagström, Phys. Rev. A 48, 166 (1993).
[5] A. Carrington, C. H. Pyne, and P. J. Knowles, J. Chem. Phys. 102, 5979 (1995).
[6] K. P. Peterson. D. E. Woon, and T. H. Dunning Jr., J. Chem. Phys. 100, 7410 (1994).
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[14] J. Rychlewski, W. C’encek, and J. Komasa, Chem. Phys. Lett. 229, 657 (1994).
[15] W. Cencek, J. Komasa, and J. Rychlewski, Chem. Phys. Lett. 246, 417 (1995).
[16] W. Cencek and W. Kutzelnigg, J. Chem. Phys., submitted.
[17] L. Wolniewicz, J. Chem. Phys. 103, 1792 (1995).
[18] W. Kołos and J. Rychlewski, J. Mol. Spectr. 169, 341 (1995).
[19] W. Kołos and J. Rychlewski, J. Mol. Spectr. 143, 237 (1990).
[20] L. Wolniewicz, private communication.
[21] L. Wolniewicz. Chem. Phys. Lett. 233, 644 (1995).
[22] L. Wolniewicz and K. Dressier, J. Chem. Phys. 100, 444 (1994).
[23] R. Röhse, W. Klopper, and W. Kutzelnigg, J. Chem. Phys. 99, 8830 (1993).
[24] D. M. Bishop and L. M. Cheung, J. Mol. Spectr. 75, 462 (1979).
[25] W. Cencek and J. Rychlewski, J. Chem. Phys. 102, 2533 (1995).
[26] D. L. Diedrich and J. B. Anderson, J. Chem. Phys. 100, 8089 (1994).
[27] Z-C. Yan and G. W. F. Drake, Phys. Rev. A 52, R4316 (1995).
[28] J. Komasa, W. Cencek, and J. Rychlewski, Phys. Rev. A 52, 4500 (1995).
[29] G. Büsse and H. Kleindienst, Phys. Rev. A 51, -5019 (1995).
[30] J. Komasa and J. Rychlewski, Chem. Phys. Lett. 249. 253 (1996).
[31] B. Chen and J. B. Anderson. J. Chem. Phys. 102, 2802 (1995).
[32] J. Noga, D. Tunega, W. Klopper. and W. Kutzelnigg, J. Chem. Phys. 103, 309 (1995).
[33] S. F. Boys, Proc. Roy. Soc. A 258. 402 (1960).
[34] K. Singer, Proc. Roy. Soc. A 258. 412 (1960).
Exponentially Correlated Gaussian wave functions are applied to variational calculations of the total electronic energy of several a few-electron atomic and molecular systems. It is shown that this powerful approach enables to obtain extremely accurate results not only for two-electron systems but also for three- and four-electron atoms and molecules.
[1] H. M. James and A. S. Coolidge, J. Chem. Phys. 1, 825 (1933).
[2] W. Kołos and L. Wolniewicz, J. Chem. Phys. 41, 3663 (1964).
[3] W. Kołos and L. Wolniewicz, J. Chem. Phys. 49, 404 (1968).
[4] J. W. Liu and S. Hagström, Phys. Rev. A 48, 166 (1993).
[5] A. Carrington, C. H. Pyne, and P. J. Knowles, J. Chem. Phys. 102, 5979 (1995).
[6] K. P. Peterson. D. E. Woon, and T. H. Dunning Jr., J. Chem. Phys. 100, 7410 (1994).
[7] E. Clementi, G. C’orongiu, D. Bahattacharya. B. Feuston, D. Frve. A. Preiskorn, A. Rizzo, and W. Xue, Chem. Rev. 91. 679 (1991).
[8] C. Froese Fisher, J. Phys. B 26, 855 (1993).
[9] T. van Mourik and J. H. van Lenthe, J. Chem. Phys. 102, 7479 (1995).
[10] N. C. Handy, R. J. Harrison, P. J. Knowles, and H. F. Schaefer III, J. Phys. Chem. 88, 4852 (1984).
[11] E. A. Hylleraas, Z. Phys. 54, 347 (1929).
[12] E. Clementi, Int. J. Quantum Chem. 45, 511 (1993).
[13] M. J. D. Powell, Comput. J. 7, 155 (1964).
[14] J. Rychlewski, W. C’encek, and J. Komasa, Chem. Phys. Lett. 229, 657 (1994).
[15] W. Cencek, J. Komasa, and J. Rychlewski, Chem. Phys. Lett. 246, 417 (1995).
[16] W. Cencek and W. Kutzelnigg, J. Chem. Phys., submitted.
[17] L. Wolniewicz, J. Chem. Phys. 103, 1792 (1995).
[18] W. Kołos and J. Rychlewski, J. Mol. Spectr. 169, 341 (1995).
[19] W. Kołos and J. Rychlewski, J. Mol. Spectr. 143, 237 (1990).
[20] L. Wolniewicz, private communication.
[21] L. Wolniewicz. Chem. Phys. Lett. 233, 644 (1995).
[22] L. Wolniewicz and K. Dressier, J. Chem. Phys. 100, 444 (1994).
[23] R. Röhse, W. Klopper, and W. Kutzelnigg, J. Chem. Phys. 99, 8830 (1993).
[24] D. M. Bishop and L. M. Cheung, J. Mol. Spectr. 75, 462 (1979).
[25] W. Cencek and J. Rychlewski, J. Chem. Phys. 102, 2533 (1995).
[26] D. L. Diedrich and J. B. Anderson, J. Chem. Phys. 100, 8089 (1994).
[27] Z-C. Yan and G. W. F. Drake, Phys. Rev. A 52, R4316 (1995).
[28] J. Komasa, W. Cencek, and J. Rychlewski, Phys. Rev. A 52, 4500 (1995).
[29] G. Büsse and H. Kleindienst, Phys. Rev. A 51, -5019 (1995).
[30] J. Komasa and J. Rychlewski, Chem. Phys. Lett. 249. 253 (1996).
[31] B. Chen and J. B. Anderson. J. Chem. Phys. 102, 2802 (1995).
[32] J. Noga, D. Tunega, W. Klopper. and W. Kutzelnigg, J. Chem. Phys. 103, 309 (1995).
[33] S. F. Boys, Proc. Roy. Soc. A 258. 402 (1960).
[34] K. Singer, Proc. Roy. Soc. A 258. 412 (1960).
