Relativistic double-zeta, triple-zeta, and quadruple-zeta basis sets for the 4s, 5s, 6s, and 7s elements

Journal of Physical Chemistry A

Volumn 113, Issue 45, 2009, Pages 12638-12644

  Dyall, Kenneth G ^a  

^a SCHRÖDINGER INC   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BASIS SETS; DIRAC-HARTREE-FOCK CALCULATIONS; SPINORS; ZETA QUALITY;

BARIUM; CALCIUM; CESIUM; MOLECULAR ORBITALS; RADIUM; RUBIDIUM; SHELLS (STRUCTURES); STRONTIUM;

SET THEORY;

EID: 70449382406     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp905057q     Document Type: Article

References (49)

1. Visscher, L.; Visser, O.; Aerts, P. J. C.; Merenga, H.; Nieuwpoort, W. C. Comput. Phys. Commun. 1994, 87, 120.
2. Saue, T.; Bakken, V.; Enevoldsen, T.; Helgaker, T.; Jensen, H. J. Aa.; Laerdahl, J. K.; Ruud, K.; Thyssen, J.; Visscher, L. Dirac, a relativistic ab initio electronic structure program, Release 3.2, 2000; http://dirac.chem.sdu. dk.
3. Grant, I. P.; Quiney, H. M. In Relativistic Electronic Structure Theory. Part 1. Fundamentals; Schwerdtfeger, P., Ed.; Elsevier: Amsterdam, 2002; p 107.
4. High Performance Computational Chemistry Group. NWChem, A Computational Chemistry Package for Parallel Computers, Version 4.5; Pacific Northwest National Laboratory: Richland, Washington 99352, 2003.
5. Yanai, T.; Nakajima, T.; Ishikawa, Y.; Hirao, K. J. Chem. Phys. 2001, 114, 6526.
6. Malli, G. L.; Da Silva, A. B. F.; Ishikawa, Y. Phys. Rev. A 1993, 47, 143.
7. Malli, G. L.; Da Silva, A. B. F.; Ishikawa, Y. J. Chem. Phys. 1994, 101, 6829.
8. Fægri, K., Jr. Theor. Chem. Acc. 2001, 105, 252.
9. Fægri, K., Jr. Chem. Phys. 2001, 311, 25.
10. Dyall, K. G. Theor. Chem. Acc. 1998, 99, 366.
11. Dyall, K. G. Theor. Chem. Acc. 2002, 108, 365.
12. Dyall, K. G. Theor. Chem. Acc. 2002, 108, 335.
13. Dyall, K. G. Theor. Chem. Acc. 2004, 112, 403.
14. Dyall, K. G. Theor. Chem. Acc. 2006, 115, 441.
15. Dyall, K. G. Theor. Chem. Acc. 2007, 117, 483.
16. Dyall, K. G. Theor. Chem. Acc. 2007, 117, 491.
17. Koga, T.; Tatewaki, H.; Matsuoka, O. J. Chem. Phys. 2001, 115, 3561.
18. Koga, T.; Tatewaki, H.; Matsuoka, O. J. Chem. Phys. 2002, 117, 7813.
19. Koga, T.; Tatewaki, H.; Matsuoka, O. J. Chem. Phys. 2003, 119, 1279.
20. Tatewaki, H.; Watanabe, Y. J. Chem. Phys. 2004, 121, 4528.
21. Douglas, M.; Kroll, N. M. Ann. Phys. (NY) 1974, 82, 89.
22. Hess, B. A. Phys. Rev. A 1985, 32, 756.
23. Hess, B. A. Phys. Rev. A 1986, 33, 3742.
24. Tsuchiya, T.; Abe, M.; Nakajima, T.; Hirao, K. J. Chem. Phys. 2001, 115, 4463.
25. Nakajima, T.; Hirao, K. J. Chem. Phys. 2002, 116, 8270.
26. Osanai, Y.; Nora, T.; Miyoshi, E. J. Chem. Phys. 2002, 117, 9623.
27. Noro, T.; Sekiya, M.; Osanai, Y.; Miyoshi, E.; Koga, T. J. Chem. Phys. 2003, 119, 5142.
28. Osanai, Y.; Noro, T.; Miyoshi, E.; Sekiya, M.; Koga, T. J. Chem. Phys. 2004, 120, 6408.
29. Noro, T.; Sekiya, M.; Koga, T. Theor. Chem. Acc. 2008, 121, 289.
30. Balabanov, N. B.; Peterson, K. A. J. Chem. Phys. 2005, 123, 064107.
31. Peterson, K. A.; Puzzarini, C. Theor. Chem. Acc. 2005, 114, 283.
32. Roos, B. O.; Veryazov, V.; Widmark, P.-O. Theor. Chem. Acc. 2003, 111, 345.
33. Roos, B. O.; Lindh, R.; Malmqvist, P.-A.; Veryazov, V.; Widmark, P.-O. J. Phys. Chem. A 2004, 108, 2851.
34. Roos, B. O.; Lindh, R.; Malmqvist, P.-A.; Veryazov, V.; Widmark, P.-O. J. Phys. Chem. A 2005, 109, 6575.
35. Roos, B. O.; Lindh, R.; Malmqvist, P.-A.; Veryazov, V.; Widmark, P.-O. Chem. Phys. Lett. 2005, 409, 295.
36. Almlöf., J.; Taylor, P. R. J. Chem. Phys. 1987, 86, 4070.
37. Almlöf., J.; Taylor, P. R. J. Chem. Phys. 1990, 92, 551.
38. Dunning, T. H., Jr. J. Chem. Phys. 1989, 90, 1007.
39. Helgaker, T.; Klopper, W.; Koch, H.; Noga, J. J. Chem. Phys. 1997, 706, 9639.
40. Dyall, K. G.; Fægri, K., Jr. Theor. Chim. Acta 1996, 94, 39.
41. Seth, M.; Shepard, R.; Wagner, A.; Dyall, K. G. J. Phys. B 2001, 34, 2383.
42. Visscher, L.; Dyall, K. G. At Data Nucl. Data Tables 1997, 67, 207.
43. DREAMS is a Dirac-based Relativistic Electronic Atomic and Molecular Structure program suite, consisting of an adapted version of MOLECULE, a vectorized integral program developed by J. Almlöf and P. R. Taylor and a Dirac-Hartree-Fock and MP2 program developed by K. G. Dyall. The DHF program methods are described in Dyall, K. G. Relativistic and Correlation Effects in Molecules and Solids; Malli, G. L., Ed.; Plenum: New York, 1994; p 17,
44. and the MP2 program methods are described in Dyall, K. G. Chem. Phys. Lett. 1994, 224, 186.
45. Dyall, K. G. J. Chem. Phys. 1995, 102, 4909.
46. Lim, I. S.; Schwerdtfeger, P.; Söhnel, T.; Stoll, H. J. Chem. Phys. 2005, 122, 134307.
47. Dyall, K. G. J. Chem. Phys. 1994, 100, 2118.
48. Dyall, K. G. J. Chem. Phys. 2001, 115, 9136.
49. Woon, D. E.; Dunning, T. H., Jr. J. Chem. Phys. 1993, 98, 1358.