Interfacing relativistic and nonrelativistic methods. III. Atomic 4-spinor expansions and integral approximations

Journal of Chemical Physics

Volumn 111, Issue 22, 1999, Pages 10000-10007

  Dyall, Kenneth G ^a   Enevoldsen, Thomas ^b  

^a NASA AMES RESEARCH CENTER   (United States)

^b UNIVERSITY OF SOUTHERN DENMARK   (Denmark)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000818929     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.480353     Document Type: Article

References (15)

1. K. G. Dyall, J. Chem. Phys. 106, 9618 (1997).
2. K. G. Dyall, J. Chem. Phys. 100, 2118 (1994).
3. K. G. Dyall, J. Chem. Phys. 109, 4201 (1998).
4. E. van Lenthe, E. J. Baerends, and J. G. Snijders, J. Chem. Phys. 105, 2373 (1996).
5. T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989).
6. J. Almlöf and P. R. Taylor, J. Chem. Phys. 86, 4070 (1987).
7. J. Almlöf and P. R. Taylor, J. Chem. Phys. 92, 551 (1990).
8. L. Visscher, Theor. Chem. Acc. 98, 68 (1997).
9. W. G. Richards, H. P. Trivedi, and D. L. Cooper, Spin-Orbit Coupling in Molecules (Oxford University Press, Oxford, 1981).
10. K. G. Dyall, Theor. Chem. Acc. 99, 366 (1998).
11. K. G. Dyall, work in progress.
12. K. G. Dyall, I. P. Grant, C. T. Johnson, F. A. Parpia, and E. P. Plummer, Comput. Phys. Commun. 55, 425 (1989).
13. K. G. Dyall and K. Fægri, Jr., Theor. Chim. Acta 94, 39 (1996).
14. DREAMS is a Dirac-based Relativistic Electronic Atomic and Molecular Structure program suite, consisting of a version of MOLECULE, a vectorized integral program developed by J. Almlöf and P. R. Taylor, adapted by P. R. Taylor and K. Fægri, Jr., and a Dirac-Hartree-Fock and MP2 program developed by K. G. Dyall. The DHF program methods are described in K. G. Dyall, in Relativistic and Correlation Effects in Molecules and Solids, edited by G. L. Malli (Plenum, New York, 1994), p. 17, and the MP2 program methods are described in K. G. Dyall, Chem. Phys. Lett. 224, 186 (1994).
15. DREAMS is a Dirac-based Relativistic Electronic Atomic and Molecular Structure program suite, consisting of a version of MOLECULE, a vectorized integral program developed by J. Almlöf and P. R. Taylor, adapted by P. R. Taylor and K. Fægri, Jr., and a Dirac-Hartree-Fock and MP2 program developed by K. G. Dyall. The DHF program methods are described in K. G. Dyall, in Relativistic and Correlation Effects in Molecules and Solids, edited by G. L. Malli (Plenum, New York, 1994), p. 17, and the MP2 program methods are described in K. G. Dyall, Chem. Phys. Lett. 224, 186 (1994).