Assessing the validity of theoretical results

European Physical Journal D

Volumn 8, Issue 3, 2001, Pages 29-32

  Varga, S ^a   Bolton, K ^a   Gronbeck H ^a   Snis, A ^a   Rosen A ^a   Fricke, B ^b  

^a CHALMERS UNIVERSITY OF TECHNOLOGY   (Sweden)

^b UNIVERSITY OF KASSEL   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

WAVE FUNCTIONS;

BASIS SETS; COMPONENT METHODS; DIFFERENT STRUCTURE; MINIMUM-ENERGY STRUCTURES; SPIN CONTAMINATION;

SPIN FLUCTUATIONS;

EID: 0034258242     PISSN: 14346060     EISSN: None     Source Type: Journal    
DOI: 10.1007/s100530170053     Document Type: Article

References (17)

1. H. Grönbeck, A. Rosén, J. Chem. Phys. 107, 10620 (1997).
2. X. Wu, A.K. Ray, J. Chem. Phys. 110, 2437 (1999).
3. P. Calaminici, A.M. Koster, T. Carrington Jr, P.-N. Roy, N. Russo, D.R. Salahub, J. Chem. Phys. 114, 4036 (2001).
4. A.D. Becke, Phys. Rev. A 38, (1988) 3098; J.P. Perdew, Y. Wang, Phys. Rev. B 45, 13244 (1992).
5. A.D. Becke, Phys. Rev. A 38, (1988) 3098; J.P. Perdew, Y. Wang, Phys. Rev. B 45, 13244 (1992).
6. A.D. Becke, J. Chem. Phys. 98, (1993) 5648; C. Lee, W. Yang, R.G. Parr, Phys. Rev. B 37, 785 (1988).
7. A.D. Becke, J. Chem. Phys. 98, (1993) 5648; C. Lee, W. Yang, R.G. Parr, Phys. Rev. B 37, 785 (1988).
8. O.D. Häberlen, S.-C. Chung, M. Stener, N. Rösch, J. Chem. Phys. 106, 5189 (1997).
9. H. Häkkinen, U. Landman, Phys. Rev. B 62. R2287 (2000).
10. H. Grönbeck, W. Andreoni, Chem. Phys. 262. 1 (2000).
11. P. Pyykkö, Chem. Rev. 88, 563 (1988).
12. Gaussian 98 (Revision A.9), M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, J.A. Montgomery, R.E. Stratmann, J.C. Burant, S. Dapprich, J.M. Millani, A.D. Daniels, K.N. Kudin, M.C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G.A. Petersson, P.Y. Ayala, Q. Cui, K. Morokuma, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J. Cioslowski, J.V. Ortiz, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P.M.W. Gill, B.G. Johnson, W. Chen, M.W. Wong, J.L. Andres, M. Head-Gordon, E.S. Replogle, J.A. Pople, Gaussian, Inc., Pittsburgh PA, 1998.
13. S. Varga, E. Engel, W.-D. Sepp, B. Fricke, Phys. Rev. A 59, 4288 (1999)
14. E. Engel, R.M. Dreizler, in Density Functional Theory II, Topics in Current Chemistry edited by R.F. Nalewajski (Springer, Berlin, 1996), Vol. 181, p. 1.
15. A.D. Becke, J. Chem. Phys. 88, 1059 (1988).
16. J.P. Perdew, Phys. Rev. B 33, 8822 (1986).
17. S.H. Vosko, L. Wilk, M. Nusair, Can J. Phys. 58, 1200 (1980).