Large-scale electron correlation calculations in the framework of the spin-free dirac formalism: The Au2 molecule revisited

Chemical Physics

Volumn 311, Issue 1-2 SPEC.ISS., 2005, Pages 113-120

  Fleig, T ^a   Visscher, L ^b  

^a HEINRICH HEINE UNIVERSITY   (Germany)

^b VU UNIVERSITY AMSTERDAM   (Netherlands)

Author keywords

Configuration interaction; Coupled cluster; Gold dimer; Relativistic effects; Spin free Dirac Hamiltonian

Indexed keywords

GOLD;

ARTICLE; CORRELATION ANALYSIS; ELECTRON; ELECTRON SPIN RESONANCE; MATHEMATICAL ANALYSIS; SEPARATION TECHNIQUE;

EID: 14544307394     PISSN: 03010104     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.chemphys.2004.10.003     Document Type: Article

References (33)

1. E. van Lenthe, J.G. Snijders, and E.J. Baerends J. Chem. Phys. 105 1996 6505
2. K.G. Dyall J. Chem. Phys. 100 1994 2118
3. L. Visscher, and E. vanLenthe Chem. Phys. Lett. 306 1999 357
4. M. Douglas, and N.M. Kroll Ann. Phys. 82 1974 89
5. B.A. Heß Phys. Rev. A 32 1985 756
6. B.A. Heß, and C.M. Marian Relativistic Effects in the Calculation of Electronic Energies P. Jensen P.R. Bunker Computational Molecular Spectroscopy 1999 Wiley Sussex
7. A. Wolf, M. Reiher, and B.A. Hess J. Chem. Phys. 117 2002 9215
8. C. Park, and J. Almlöf Chem. Phys. Lett. 231 1994 269
9. B.A. Heß, and U. Kaldor J. Chem. Phys. 112 2000 1809
10. J. Olsen J. Chem. Phys. 113 2000 7140
11. J.W. Krogh, and J. Olsen Chem. Phys. Lett. 344 2001 578
12. LUCITA is a direct CI program written by J. Olsen, MOLCAS interface by T. Fleig, 1999, DIRAC interface by T. Fleig
13. LUCITA is a direct CI program written by J. Olsen, MOLCAS interface by T. Fleig, 1999, DIRAC interface by T. Fleig
14. LUCITA is a direct CI program written by J. Olsen, MOLCAS interface by T. Fleig, 1999, DIRAC interface by T. Fleig
15. J. Olsen, P. Jørgensen, and J. Simons Chem. Phys. Lett. 169 1990 463
16. T. Saue, and L. Visscher Four-Component Electronic Structure Methods for Molecules U. Kaldor S. Wilson Theoretical Chemistry and Physics of Heavy and Super Heavy Elements 2003 Kluwer Dordrecht
17. T. Saue, V. Bakken, T. Enevoldsen, T. Helgaker, H.J. Aa Jensen, J. Laerdahl, K. Ruud, J. Thyssen, L. Visscher, DIRAC, A Relativistic Ab Initio Electronic Structure Program, Release 3.2, 2000
18. High Performance Computational Chemistry Group, NWCHEM, A Computational Chemistry Package for Parallel Computers, Version 4.0.1, 2001, Pacific Northwest National Laboratory, Richland, WA 99352
19. Faegri, and T. Saue J. Chem. Phys 115 2001 2456
20. K.G. Dyall J. Chem. Phys 115 2001 9136
21. T. Fleig, J. Olsen, and C.M. Marian J. Chem. Phys. 114 2001 4775
22. J. Olsen, B.O. Roos, P. Jørgensen, and H.J. Aa Jensen J. Chem. Phys. 89 1988 2185
23. Jean-Marc Lévy-Leblond Commun. Math. Phys. 6 1967 286
24. K. Andersson, M. Barysz, A. Bernhardsson, M.R.A. Blomberg, D.L. Cooper, T. Fleig, M.P. Fülscher, C. de Graaf, B.A. Hess, G. Karlström, R. Lindh, P-.Å. Malmqvist, P. Neogrády, J. Olsen, B.O. Roos, A.J. Sadlej, M. Schütz, B. Schimmelpfennig, L. Seijo, L. Serrano-Andrés, P.E.M. Siegbahn, J. Stålring, T. Thorsteinsson, V. Veryazov, and P.-.O. Widmark MOLCAS Version 5 2000 Lund University Sweden
25. L. Visscher, and T. Saue J. Chem. Phys. 113 2000 3996
26. T. Saue, and H.J. Aa Jensen J. Chem. Phys. 111 1999 6211
27. L. Visscher J. Comput. Chem. 23 2002 759
28. A. Pizlo, G. Jansen, B.A. Heß, and W. von Niessen J. Chem. Phys. 98 1992 3945
29. L. Visscher, J.C. Aerts, O. Visser, and W.C. Nieuwpoort Int. J. Quantum Chem.: Quantum Chem. Symp. 25 1991 131
30. L. Visscher Theor. Chem. Acc. 98 1997 68
31. J. Wasilewski, S. Zelek, and M. Wierzbowska Int. J. Quantum Chem. 60 1996 1027
32. H.-.S. Lee, Y.-.K. Han, M.C. Kim, C. Bae, and Y.S. Lee Chem. Phys. Lett. 293 1998 97
33. Markus Reiher, private communication