Small clusters of aluminum and tin: Highly correlated calculations and validation of density functional procedures

Journal of Chemical Physics

Volumn 134, Issue 12, 2011, Pages

  Drebov, Nedko ^a   Ahlrichs, Reinhart ^a  

^a KARLSRUHE INSTITUTE OF TECHNOLOGY   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

BASIS SETS; CCSD; COHESIVE ENERGIES; COMPLETE BASIS SET LIMIT; COMPUTATIONAL PROCEDURES; COUPLED-CLUSTER SINGLES AND DOUBLES; DENSITY FUNCTIONALS; DISSOCIATION ENERGIES; ENERGY DIFFERENCES; FUNCTIONALS; GENERALIZED GRADIENT APPROXIMATIONS; HIGHLY-CORRELATED; HYBRID FUNCTIONALS; MULTI REFERENCE CONFIGURATION INTERACTIONS; SINGLE ATOMS; SMALL CLUSTERS;

ELECTRONIC STRUCTURE; ERRORS; ISOMERS; MOLECULAR ELECTRONICS; TIN;

DENSITY FUNCTIONAL THEORY;

EID: 79953323069     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3571596     Document Type: Article

References (59)

1. L. A. Curtiss, K. Raghavachari, P. C. Redfern, and J. A. Pople, J. Chem. Phys. 112, 7374 (2000). 10.1063/1.481336
2. Y. Zhao, N. Gonzalez-Garcia, and D. G. Truhlar, J. Phys. Chem. A 109, 2012 (2005). 10.1021/jp045141s
3. L. Goerigk and S. Grimme, J. Chem. Theory Comp. 6, 107 (2010). 10.1021/ct900489g
4. F. Furche and J. P. Perdew, J. Chem. Phys. 124, 044103 (2006). 10.1063/1.2162161 (Pubitemid 43166301)
5. K. K. Sunil and K. D. Jordan, J. Phys. Chem. 92, 2774 (1988). 10.1021/j100321a017
6. S. R. Langhoff and C. W. Bauschlicher, J. Chem. Phys. 92, 1879 (1989). 10.1063/1.458069
7. D. Dai and K. Balasubramanian, J. Phys. Chem. 96, 9236 (1992). 10.1021/j100202a032
8. R. M. Olson and M. S. Gordon, J. Chem. Phys. 126, 214310 (2007). 10.1063/1.2743005 (Pubitemid 46884008)
9. M. P. Johansson, A. Lechtken, D. Schooss, M. M. Kappes, and F. Furche, Phys. Rev. A 77, 053202 (2008). 10.1103/PhysRevA.77.053202 (Pubitemid 351706818)
10. T. Schwabe and S. Grimme, Acc. Chem. Res. 41, 569 (2008). 10.1021/ar700208h
11. N. Drebov and R. Ahlrichs, J. Chem. Phys. 132, 164703 (2010). 10.1063/1.3403692
12. E. Oger, R. Kelting, P. Weis, A. Lechtken, D. Schooss, N. R.M. Crawford, R. Ahlrichs, and M. M. Kappes, J. Chem. Phys. 130, 124305 (2009). 10.1063/1.3094320
13. A. Lechtken, N. Drebov, R. Ahlrichs, M. M. Kappes, and D. Schooss, J. Chem. Phys. 132, 211102 (2010). 10.1063/1.3442411
14. N. Drebov, E. Oger, T. Rapps, R. Kelting, D. Schooss, P. Weis, M. M. Kappes, and R. Ahlrichs, J. Chem. Phys. 133, 224302 (2010). 10.1063/1.3514907
15. B. O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, and P.-O. Widmark, J. Phys. Chem. A 108, 2851 (2004). 10.1021/jp031064+
16. J. P. Perdew, Phys. Rev. B 33, 8822 (1986). 10.1103/PhysRevB.33.8822
17. J. P. Perdew, Phys. Rev. B 34, 7406 (1986). 10.1103/PhysRevB.34.7406
18. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). 10.1103/PhysRevLett.77.3865
19. J. P. Perdew, M. Ernzerhof, and K. Burke, J. Chem. Phys. 105, 9982 (1996). 10.1063/1.472933
20. J. Tao, J. P. Perdew, V. N. Staroverov, and G. E. Scuseria, Phys. Rev. Lett. 91, 146401 (2003). 10.1103/PhysRevLett.91.146401
21. A. D. Becke, J. Chem. Phys. 98, 5648 (1993). 10.1063/1.464913
22. C. Adamo, M. Cossi, and V. Barone, J. Mol. Struct:THEOCHEM 493, 145 (1999). 10.1016/S0166-1280(99)00235-3
23. J. P. Perdew and Y. Wang, Phys. Rev. B 45, 244 (1992). 10.1103/PhysRevB.45.13244
24. See supplementary material at http://dx.doi.org/10.1063/1.3571596 E-JCPSA6-134-021113 for coordinates of the calculated structures.
25. H.-J. Werner and P. J. Knowles, J. Chem. Phys. 89, 5803 (1988). 10.1063/1.455556
26. P. J. Knowles and H.-J. Werner, Chem. Phys. Lett. 145, 514 (1988). 10.1016/0009-2614(88)87412-8
27. R. Gdanitz and R. Ahlrichs, Chem. Phys. Lett. 143, 413 (1988). 10.1016/0009-2614(88)87388-3
28. B. O. Roos, P. Linse, P. M.E. Siegbahn, and M. R. A. Blomberg, Chem. Phys. 66, 197 (1982). 10.1016/0301-0104(82)88019-1
29. K. andersoon, P.-A. Malmquist, B. O. Roos, A. J. Sadley, and K. Wolinski, J. Phys. Chem. 94, 5483 (1990). 10.1021/j100377a012
30. K. andersoon, P.-A. Malmquist, and B. O. Roos, J. Chem. Phys. 96, 1218 (1992). 10.1063/1.462209
31. MOLPRO, a package of ab initio programs, designed by H.-J. Werner, P. J. Knowles, and R. Lindh, version 2010.1, F. R. Manby, M. Schtz, available at http://www.molpro.net.
32. TURBOMOLE, a development of University of Karlsruhe and Forschungszentrum Karlsruhe GmbH, 1989-2007, TURBOMOLE GmbH, since 2007, version V6.2 2010, available at http://www.turbomole.com.
33. M. Sierka, A. Hogekamp, and R. Ahlrichs, J. Chem. Phys. 118, 9136 (2003). 10.1063/1.1567253
34. M. von Arnim and R. Ahlrichs, J. Chem. Phys. 111, 9183 (1999). 10.1063/1.479510
35. P. Deglmann, F. Furche, and R. Ahlrichs, Chem. Phys. Lett. 362, 511 (2002). 10.1016/S0009-2614(02)01084-9
36. P. Deglmann, K. May, F. Furche, and R. Ahlrichs, Chem. Phys. Lett. 384, 103 (2004). 10.1016/j.cplett.2003.11.080
37. F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005). 10.1039/b508541a (Pubitemid 41412231)
38. B. Metz, H. Stoll, and M. Dolg, J. Chem. Phys. 113, 2563 (2000). 10.1063/1.1305880
39. K. A. Peterson and T. H. Dunning Jr., J. Chem. Phys. 117, 10548 (2002). 10.1063/1.1520138
40. M. K. Armbruster, F. Weigend, C. van Wllen, and W. Klopper, Phys. Chem. Chem. Phys. 10, 1748 (2008). 10.1039/b717719d
41. A. Baldes and F. Weigend, private communication (August 3, 2010).
42. M. K. Armbruster, W. Klopper, and F. Weigend, Phys. Chem. Chem. Phys. 8, 4862 (2006). 10.1039/b610211e
43. I. Pino, G. J. Kroes, and M. C. van Hemert, J. Chem. Phys. 133, 184304 (2010). 10.1063/1.3502493
44. T. Helgaker, W. Klopper, H. Koch, and J. Noga, J. Chem. Phys. 106, 9639 (1997). 10.1063/1.473863
45. T. H. Dunning Jr., K. A. Peterson, and A. K. Wilson, J. Chem. Phys. 114, 9244 (2001). 10.1063/1.1367373 (Pubitemid 32535594)
46. K. A. Peterson, J. Chem. Phys. 119, 11099 (2003). 10.1063/1.1622923
47. C. W. Bauschlicher, H. Partridge, S. R. Langhoff, P. R. Taylor, and S. P. Walch, J. Chem. Phys. 86, 7007 (1987). 10.1063/1.452349
48. D. S. Ginter, M. L. Ginter, and K. K. Innes, Astrophys. J. 139, 365 (1964). 10.1086/147759
49. M. F. Cai, T. P. Dzugan, and V. E. Bondybey, Chem. Phys. Lett. 155, 430 (1989). 10.1016/0009-2614(89)87181-7
50. Z. Fu, G. W. Lemire, G. A. Bishea, and M. D. Morse, J. Chem. Phys. 93, 8420 (1990). 10.1063/1.459280
51. Z. Fu, G. W. Lemire, Y. M. Hamrick, S. Taylor, J.-C. Shui, and M. D. Morse, J. Chem. Phys. 88, 3524 (1988). 10.1063/1.453900
52. Z. Fu, L. M. Russon, M. D. Morse, and P. B. Armentrout, Int. J. Mass. Spectrom. 204, 143 (2001). 10.1016/S1387-3806(00)00331-6 (Pubitemid 32150080)
53. N. E. Schultz, G. Staszewska, O. Staszewski, and D. G. Truhlar, J. Phys. Chem. B 108, 4850 (2004). 10.1021/jp0370223
54. P. A. Malmqvist, B. O. Roos, and B. Schimmelpfennig, Chem. Phys. Lett. 357, 230 (2002). 10.1016/S0009-2614(02)00498-0
55. K. Balasubramanian and K. S. Pitzer, J. Chem. Phys. 78, 321 (1983). 10.1063/1.444504
56. K. Pak, M. F. Cai, T. P. Dzugan, and V. E. Bondybey, Faraday Discuss. Chem. Soc. 86, 153 (1988). 10.1039/dc9888600153
57. R. Ahlrichs and S. D. Elliott, Phys. Chem. Chem. Phys. 1, 13 (1999). 10.1039/a807713d
58. T. Lee and P. R. Taylor, Int. J. Quantum Chem., Symp. 23, 199 (1989). 10.1002/qua.560360824
59. L. A. Curtiss, P. C. Redfern, G. K.V. Rassolov, and J. A. Pople, J. Chem. Phys. 114, 108 (2001). 10.1063/1.1321305 (Pubitemid 32088365)