Breakdown of the pseudopotential approximation for magnetizabilities and electric multipole moments. II. the importance of gauge invariance for large-core semi-local pseudopotentials

Journal of Chemical Physics

Volumn 137, Issue 1, 2012, Pages

  Schwerdtfeger, Peter ^a,b   Van Wüllen, Christoph ^c   Cheeseman, James R ^d  

^a MASSEY UNIVERSITY   (New Zealand)

^b PHILIPPS UNIVERSITY MARBURG   (Germany)

^c Rheinland Pfälzische Technische Universität Kaiserslautern Landau   (Germany)

^d GAUSSIAN INC   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BASIS SETS; CORRECTION TERMS; ELECTRIC MULTIPOLE MOMENTS; GAUGE INVARIANCE; LARGE-CORE; MAGNETIZABILITIES; PARAMAGNETIC CONTRIBUTION; PSEUDOPOTENTIALS;

MOLECULAR MECHANICS; PARAMAGNETISM; TIN;

GAGES;

EID: 84863698490     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4731465     Document Type: Article

References (28)

1. P. Schwerdtfeger, ChemPhysChem 12, 3143 (2011). 10.1002/cphc.201100387
2. M. Dolg and X. Cao, Chem. Rev. 112, 403 (2012). 10.1021/cr2001383
3. P. Schwerdtfeger, B. Assadollahzadeh, U. Rohrmann, R. Schäfer, and J. R. Cheeseman, J. Chem. Phys. 134, 204102 (2011). 10.1063/1.3591338
4. C. van Wüllen, J. Chem. Phys. 136, 114110 (2012). 10.1063/1.3694535
5. C. Froese Fischer, At. Data Nucl. Data Tables 12, 87 (1973). 10.1016/0092-640X(73)90014-4
6. J. P. Desclaux, At. Data Nucl. Data Tables 12, 311 (1973). 10.1016/0092-640X(73)90020-X
7. J. Gauss, K. Ruud, and T. Helgaker, J. Chem. Phys. 105, 2804 (1996). 10.1063/1.472143
8. M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian Development Version, Gaussian, Inc., Wallingford, CT, 2012.
9. Note that in the paper (Ref.) the (12s/11p/8d) basis set was used for Sn cluster calculations, and not the larger basis (12s/11p/9d/5f) set as originally stated.
10. P. Schwerdtfeger, M. Dolg, W. H. E. Schwarz, G. A. Bowmaker, and P. D. W. Boyd, J. Chem. Phys. 91, 1762 (1989). 10.1063/1.457082
11. D. Figgen, G. Rauhut, M. Dolg, and H. Stoll, Chem. Phys. 311, 227 (2005). 10.1016/j.chemphys.2004.10.005 (Pubitemid 40298945)
12. P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 299 (1985). 10.1063/1.448975
13. W. J. Stevens, M. Krauss, H. Basch, and P. G. Jasien, Can. J. Chem. 70, 612 (1992). 10.1139/v92-085
14. P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 270 (1985). 10.1063/1.448799
15. H. Stoll, B. Metz, and M. Dolg, J. Comput. Chem. 23, 767 (2002). 10.1002/jcc.10037 (Pubitemid 34505221)
16. W. R. Wadt and P. J. Hay, J. Chem. Phys. 82, 284 (1985). 10.1063/1.448800
17. B. Metz, H. Stoll, and M. Dolg, J. Chem. Phys. 113, 2563 (2000). 10.1063/1.1305880
18. W. Plass, H. Stoll, H. Preuss, and A. Savin, J. Mol. Struct.: THEOCHEM 339, 67 (1995). 10.1016/0166-1280(95)04170-B
19. B. Assadollahzadeh, S. Schäfer, and P. Schwerdtfeger, J. Comput. Chem. 31, 929 (2010). 10.1002/jcc.21381
20. S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980). 10.1139/p80-159
21. K. Burke, J. P. Perdew, and Y. Wang, in Electronic Density Functional Theory: Recent Progress and New Dimensions, edited by, J. F. Dobson, G. Vignale, and, M. P. Das, (Plenum, 1988).
22. J. P. Perdew and Y. Wang, Phys. Rev. B 54, 16533 (1996). 10.1103/PhysRevB.54.16533
23. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). 10.1103/PhysRevLett.77.3865
24. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 78, 1396 (1997). 10.1103/PhysRevLett.78.1396
25. A. D. Becke, J. Comput. Chem. 20, 63 (1999). 10.1002/(SICI)1096- 987X(19990115)20:163::AID-JCC8>3.0.CO;2-A
26. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988). 10.1103/PhysRevB.37.785
27. Y. Zhao and D. G. Truhlar, Theor. Chem. Acc. 120, 215 (2008). 10.1007/s00214-007-0310-x
28. S. Schäfer, B. Assadollahzadeh, M. Mehring, P. Schwerdtfeger, and R. Schäfer, J. Phys. Chem. A 112, 12312 (2008). 10.1021/jp8030754