Utilizing relativistic effective core potentials for accurate calculations of molecular polarizabilities on transition metal compounds

Journal of Physical Chemistry A

Volumn 110, Issue 50, 2006, Pages 13507-13513

  Labello, Nicholas P ^a   Ferreira, Antonio M ^b   Kurtz, Henry A ^a  

^a University of Memphis   (United States)

^b ST JUDE CHILDREN S RESEARCH HOSPITAL   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CORE POTENTIALS; ELECTRIC DIPOLE MOMENTS; LINEAR OPTICAL PROPERTIES; METALLOCENE;

COMPUTATIONAL METHODS; ELECTRONS; MOLECULAR DYNAMICS; OPTICAL PROPERTIES; POLARIZATION; RELATIVITY;

TRANSITION METAL COMPOUNDS;

METAL;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; OPTICS;

METALS; MODELS, CHEMICAL; OPTICS;

EID: 33846697272     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0611121     Document Type: Article

References (34)

1. (a) Natori, K.; Otani D.; Sano, N. Appl. Phys. Lett. 1998, 73, 632-634.
2. (b) Morgen, M.; Ryan, E. T.; Zhao, J.; Hu C.; Cho, T.; Ho, P. S. Annu. Rev. Mater. Sci. 2000, 30, 645-680.
3. (a) Karelson, M.; Lobanov, V. S.; Katritzky, A. R. Chem. Rev. 1996, 96, 1027-1043.
4. (b) Burbidge, R.; Trotter, M.; Buxton, B.; Holden, S. Comput. Chem. 2001, 26, 14.
5. (c) Huuskonen, J. Comb. Chem. High Throughput Screening 2001, 4, 311-316.
6. (a) Halgren, T. A. J. Comput. Chem. 1996, 17, 490-519.
7. (b) Rick, S. W.; Berne, B. J. J. Phys. Chem. B 1997, 101, 10488-10493.
8. (c) Kaminski, G. A.; Stern, H. A.; Berne, B. J.; Friesner, R. A.; Cao, Y. X.; Murphy, R. B.; Zhou, R.; Halgren, T. A. J. Comput. Chem. 2002, 23, 1515-1531.
9. (a) Sadlej, A. J. Collect. Czech. Chem. Commun. 1988, 53, 1995-2016.
10. (b) Kello, V.; Sadlej, A. J. Theor. Chim. Acta 1992, 83, 351-366.
11. Kello, V.; Sadlej, A. J. Theor. Chim. Acta 1995, 92, 253-267.
12. Salek, P.; Helgaker, T.; Saue, T. Chem. Phys. 2005, 311, 187-201.
13. Dyall, K. G. Theor. Chem. Acc. 2004, 112, 403-409.
14. Labello, N. P.; Ferreira, A. M.; Kurtz, H. A. J. Comput. Chem. 2005, 26, 1464-1471.
15. Labello, N. P.; Ferreira, A. M.; Kurtz, H. A. Int. J. Quantum Chem., accepted.
16. (a) Stevens, W. J.; Basch, H.; Krauss, M. J. Chem. Phys 1984, 81, 6026-6033.
17. (b) Stevens, W. J.; Krauss, M.; Basch, H.; Jasien, P. G. Can. J. Chem. 1992, 70, 612-630.
18. (c) Cundari, T. R.; Stevens, W. J. J. Chem. Phys. 1993, 98, 5555-5565.
19. Schwerdtfeger, P.; Brown, J. R.; Laerdahl, J. K.; Stoll, H. J. Chem. Phys. 2000, 113, 7110-7118.
20. Schmidt, M. W.; Baldridge, K. K.; Boatz, J. A.; Elbert, S. T.; Gordon, M. S.; Jensen, J. H.; Koseki, S.; Matsunaga, N.; Nguyen, K. A.; Su, S. J.; Windus, T. L.; Dupuis, M.; Montgomery, J. A. J. Comput. Chem. 1993, 14, 1347-1363.
21. (a) Straatsma, T. P.; Aprá, E.; Windus, T. L.; Bylaska, E. J.; de Jong, W.; Hirata, S.; Valiev, M.; Hackler, M. T.; Pollåck, L.; Harrison, R. J.; Dupuis, M.; Smith, D. M. A.; Nieplocha, J.; Tipparaju V.; Krishnan, M.; Auer, A. A.; Brown, E.; Cisneros, G.; Fann, G. I.; Frachtl, H.; Garza, J.; Hirao, K.; Kendall, R.; Nichols, J.; Tsemekhman, K.; Wolinski, K.; Anchell, J.; Bernholdt, D.; Borowski, P.; Clark, T.; Clerc, D.; Dachsel, H.; Deegan, M.; Dyall, K.; Elwood, D.; Glendening, E.; Gutowski, M.; Hess, A.; Jaffe, J.; Johnson, B.; Ju, J.; Kobayashi, R.; Kutteh, R.; Lin, Z.; Littlefield, R.; Long, X.; Meng, B.; Nakajima, T.; Niu, S.; Rosing, M.; Sandrone, G.; Stave, M.; Taylor, H.; Thomas, G.; van Lenthe, J.; Wong, A.; Zhang, Z. NWChem. A Computational Chemistry Package for Parallel Computers, version 4.5; Pacific Northwest National Laboratory: Richland, WA 99352-0999, 2003.
22. (b) Kendall, R. A.; Aprá, E.; Bernholdt, D. E.; Bylaska, E. J.; Dupuis, M.; Fann, G. I.; Harrison, R. J.; Ju, J.; Nichols, J. A.; Nieplocha, J.; Straatsma, T. P.; Windus, T. L.; Wong, A. T. Comput. Phys. Commun. 2000, 260, 128.
23. (a) http://www.emsl.pnl.gov/forms/basisform.html.
24. (b) Basis sets were obtained from the Extensible Computational Chemistry Environment Basis Set Database, Version 02/25/04, as developed and distributed by the Molecular Science Computing Facility, Environmental and Molecular Sciences Laboratory, which is part of the Pacific Northwest Laboratory, P.O. Box 999, Richland, WA 99352, and funded by the U.S. Department of Energy. The Pacific Northwest Laboratory is a multiprogram laboratory operated by Battelle Memorial Institute for the U.S. Department of Energy under Contract DE-AC06-76RLO 1830.
25. Cundari, T. R.; Kurtz, H. A.; Zhou, T J. Phys. Chem. A 1998, 102, 2962-2966.
26. "Dirac, a relativistic ab initio electronic structure program, Release DIRAC04.0 (2004)", written by H. J. Aa. Jensen, T. Saue, and L. Visscher with contributions from V. Bakken, E. Eliav, T. Enevoldsen, T. Fleig, O. Fossgaard, T. Helgaker, J. Laerdahl, C. V. Larsen, P. Norman, J. Olsen, M. Pernpointner, J. K. Pedersen, K. Ruud, P. Salek, J. N. P. van Stralen, J. Thyssen, O. Visser, and T. Winther (http://dirac.chem.sdu.dk).
27. (a) Neogrady, P.; Kello, V.; Urban, M.; Sadlej, A. J. Theor. Chim. Acta 1996, 93, 101-129.
28. (b) Kello, V.; Sadlej, A. J. Theor. Chim. Acta 1995, 91, 353-371.
29. (a) Huzinaga, S.; Miguel, B. Chem. Phys. Lett. 1990, 289, 175.
30. (b) Huzinaga, S.; Klobukowski, M. Chem. Phys. Lett. 1993, 212, 260-264.
31. Pluta, T.; Sadlej, A. J. Chem. Phys. Lett. 1998, 297, 391-401.
32. Dunning, T. H., Jr. J. Chem. Phys. 1989, 90, 1007-1023.
33. Saue, T.; Jensen, H. J. Aa. J. Chem. Phys. 2003, 118, 522-536.
34. Wilson, N. T.; Johnston, R. L. Eur. Phys. J. D 2000, 12, 161-169.