New relativistic ANO basis sets for transition metal atoms

Journal of Physical Chemistry A

Volumn 109, Issue 29, 2005, Pages 6575-6579

  Roos, Björn O ^a   Lindh, Roland ^a   Malmqvist, Per Åke ^a   Veryazov, Valera ^a   Widmark, Per Olof ^a  

^a CHEMICAL CENTER   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS; DIMERS; ELECTRONS; GROUND STATE; HAMILTONIANS; IONIZATION;

IONIZATION ENERGIES; MULTICONFIGURATIONAL WAVE FUNCTIONS; POLARIZABILITIES; TRANSITION METAL ATOMS;

TRANSITION METALS;

EID: 23844490530     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0581126     Document Type: Article

References (23)

1. Roos, B. O. Mol. Phys. 2003, 101, 87.
2. Roos, B. O.; Lindh, R.; Malmqvist, P.-Å.; Veryazov, V.; Widmark, P.-O. J. Phys. Chem. A 2004, 108, 2851.
3. Roos, B. O.; Lindh, R.; Malmqvist, P.-Å.; Veryazov, V.; Widmark, P.-O. Chem. Phys. Lett. 2005, in press.
4. Almlöf, J.; Taylor, P. R. J. Chem. Phys. 1987, 86, 4070.
5. Widmark, P.-O.; Malmqvist, P.-Å.; Roos, B. O. Theor. Chim. Acta 1990, 77, 291-306.
6. Widmark, P.-O.; Persson, B. J.; Roos, B. O. Theor. Chim. Acta 1991, 79, 419-432.
7. Pou-Amérigo, R.; Merchán, M.; Nebot-Gil, I.; Widmark, P.-O.; Roos, B. O. Theor. Chim. Acta 1995, 92, 149.
8. Douglas, N.; Kroll, N. M. Ann. Phys. 1974, 82, 89.
9. Hess, B. Phys. Rev. A 1986, 33, 3142.
10. Andersson, K.; Malmqvist, P.-Å.; Roos, B. O.; Sadlej, A. J.; Wolinski, K. J. Phys. Chem. 1990, 94, 5483-5488.
11. Andersson, K.; Malmqvist, P.-Å.; Roos, B. O. J. Chem. Phys. 1992, 96, 1218-1226.
12. Roos, B. O.; Andersson, K.; Fülscher, M. P.; Malmqvist, P.-Å.; Serrano-Andrés, L.; Pierloot, K.; Merchán, M. In Advances in Chemical Physics: New Methods in Computational Quantum Mechanics; Prigogine, I., Rice, S. A., Eds., John Wiley & Sons: New York, 1996; Vol. XCIII, pp 219-331.
13. Malmqvist, P.-Å.; Roos, B. O.; Schimmelpfennig, B. Chem. Phys. Lett. 2002, 357, 230.
14. Roos, B. O.; Malmqvist, P.-Å. Phys. Chem. Chem. Phys. 2004, 6, 2919-2927.
15. Andersson, K.; Roos, B. O. Chem. Phys. Lett. 1992, 191, 507.
16. Bauschlicher, C. W., Jr.; Siegbahn, P. E. M.; Petterson, L. G. M. Theor. Chim. Acta 1988, 742, 479.
17. Raab, J.; Roos, B. O. Adv. Quantum Chem. 2005, 48, in press.
18. Faegri, K., Jr. Theor. Chem. Acc. 2001, 105, 252.
19. Karlström, G.; Lindh, R.; Malmqvist, P.-Å.; Roos, B. O.; Ryde, U.; Veryazov, V.; Widmark, P.-O.; Cossi, M.; Schimmelpfennig, B.; Neogrady, P.; Seijo, L. Comput. Mater. Sci. 2003, 28, 222.
20. Ghigo, G.; Roos, B. O.; Malmqvist, P.-Å. Chem. Phys. Lett. 2004, 396, 142-149.
21. Lide, D. R., Ed. Handbook of Chemistry and Physics; CRC Press: Boca Raton, FL, 2002.
22. Sansonetti, J.; Martin, W.; Young, S. Handbook of Basic Atomic Spectroscopic Data (version 1.00); National Institute of Standards and Technology: Gaithersburg, MD, 2003; online available: http://physics.nist.gov/ Handbook.
23. For directions go to http://www.teokem.lu.se/MOLCAS. The basis sets are under the section "Downloads".