Browse > Article
http://dx.doi.org/10.5012/bkcs.2012.33.3.803

Two-Component Spin-orbit Effective Core Potential Calculations with an All-electron Relativistic Program DIRAC  

Park, Young-Choon (Department of Chemistry, Korea Advanced Institute of Science and Technology (KAIST))
Lim, Ivan S. (Department of Chemistry, Korea Advanced Institute of Science and Technology (KAIST))
Lee, Yoon-Sup (Department of Chemistry, Korea Advanced Institute of Science and Technology (KAIST))
Publication Information
Bulletin of the Korean Chemical Society / v.33, no.3, 2012 , pp. 803-808 More about this Journal
Abstract
We have implemented two-component spin-orbit relativistic effective core potential (SOREP) methods in an all-electron relativistic program DIRAC. This extends the capacity of the two-component SOREP method to many ground and excited state calculations in a single program. As the test cases, geometries and energies of the small halogen molecules were studied. Several two-component methods are compared by using spin-orbit and scalar relativistic effective core potentials. For the $I_2$ molecule, excitation energies of low-lying excited states agree well with those from corresponding all-electron methods. Efficiencies in SOREP calculations enhanced by using symmetries are also discussed briefly.
Keywords
Two-component method; Relativistic effective core potentials; Spin-orbit interaction; Hydrogen Halide; Hydrogen bihalide;
Citations & Related Records

Times Cited By Web Of Science : 2  (Related Records In Web of Science)
Times Cited By SCOPUS : 2
연도 인용수 순위
  • Reference
1 Lee, H. S.; Cho, W. K.; Choi, Y. J.; Lee, Y. S. Chem. Phys. 2005, 311, 121.   DOI
2 Visscher, L.; Styszynski, J.; Nieuwpoort, W. C. J. Chem. Phys. 1987, 105, 1987.
3 Huber, K. P.; Herzberg, G. Molecular Spectra and Molecular Structure IV, Van Nostrand Reinhold Company.
4 Kawaguchi, K. J. Chem. Phys. 1988, 88, 4186.   DOI
5 Larson, J. W.; McMahon, T. B. Inorg. Chem. 1984, 23, 2029.   DOI
6 Visscher, L.; Lee, T. J.; Dyall, K. D. J. Chem. Phys. 1996, 105, 8769.   DOI
7 Dyall, K. G. Theor. Chem. Acc. 2002, 108, 335.   DOI
8 Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200.   DOI
9 Visscher, L.; Eliav, E.; Kaldor, U. J. Chem. Phys. 2001, 115, 9720.   DOI
10 de Jong, W. A.; Visscher, L.; Nieuwpoort, W. C. J. Chem. Phys. 1997, 107, 9046.   DOI
11 Visser, O.; Visscher, L.; Aerts, P. J. C.; Nieuwpoort, W. C. J. Chem. Phys. 1992, 96, 2910.   DOI
12 Tellinghuisen, J. J. Chem. Phys. 1973, 58, 2821.   DOI
13 Tellinghuisen, J. J. Chem. Phys. 1982, 76, 4736.   DOI
14 Lee, S. Y.; Lee, Y. S. J. Comp. Chem. 1992, 13, 595.   DOI
15 Lee, S. Y.; Lee, Y. S. Chem. Phys. Lett. 1991, 187, 302.   DOI
16 Kim, M. C.; Lee, S. Y.; Lee, Y. S. Chem. Phys. Lett. 1996, 253, 216.   DOI
17 Lee, H. S.; Han, Y. K.; Kim, M. C.; Bae, C. B.; Lee, Y. S. Chem. Phys. Lett. 1998, 293, 97.   DOI
18 Kim, Y. S.; Lee, S. Y.; Oh, W. S.; Park, B. H.; Han, Y. K.; Park, S. J.; Lee, Y. S. Int. J. Quant. Chem. 1998, 66, 1.   DOI
19 Aa. Jensen, H. J.; Saue, T.; Visscher L. with contributions from Bakken, V., Eliav, E., Enevoldsen, T., Fleig, T., Fossgaard, O., Helgaker, T., Laerdahl, J., Larsen, C. V., Norman, P., Olsen, J., Pernpointner, M., Pedersen, J. K., Ruud, K., Salek, P., van Stralen, J. N. P., Thyssen, J., Visser, O., Winther. T. Dirac, a relativistic ab initio electronic structure program, Release DIRAC04.0 (2004), (http://dirac.chem.sdu.dk).
20 Kim, Y. S.; Lee, Y. S. J. Chem. Phys. 2003, 119, 12169.   DOI
21 Lee, Y. S.; Ermler, W. C.; Pitzer, K. S. J. Chem. Phys. 1977, 67, 5861.   DOI
22 Weeks, J. D. Rice, S. A. J. Chem. Phys. 1968, 49, 2741   DOI
23 Kahn, L. R.; Goddard, W. A. J. Chem. Phys. 1972, 56, 2685.   DOI
24 Ermler, W. C.; Lee, Y. S.; Christiansen, P. A.; Pitzer, K. S. Chem. Phys. Lett. 1981, 81, 70.   DOI
25 Pitzer, R. M.; Winter, N. W. J. Phys Chem. 1988, 92, 3061.   DOI
26 Dunning, T. H., Jr. J. Chem. Phys. 1989, 90, 1007.   DOI
27 Woon, D. E.; Dunning, T. H., Jr. J. Chem. Phys. 1993, 98, 1358.   DOI
28 Pacios, L. F.; Christiansen, P. A. J. Chem. Phys. 1985, 82, 2664.   DOI
29 Pyykko, P. Relativistic Theory of Atoms and Molecules I, II, and III, Springer-Verlag, Berlin.
30 Pyykko, P. Chem. Rev. 1988, 88, 563.   DOI
31 Dyall, K. G.; Faegri, K. Relativistic Quantum Chemistry, Oxford.
32 Schwerdfeger, P., Ed.; Relativistic Electronic Structure Theory (Part 1 and 2), Elsevier.