Local unitary transformation method for large-scale two-component relativistic calculations. II. Extension to two-electron Coulomb interaction

Journal of Chemical Physics

Volumn 137, Issue 14, 2012, Pages

  Seino, Junji ^a   Nakai, Hiromi ^a,b  

^a WASEDA UNIVERSITY   (Japan)

^b JAPAN SCIENCE AND TECHNOLOGY AGENCY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATIONAL COSTS; CONVENTIONAL METHODS; DIATOMIC MOLECULES; HARTREE-FOCK ENERGIES; HYDROGEN HALIDES; LOCAL UNITARY; NUMERICAL CALCULATION; PREFACTORS; RELATIVISTIC CALCULATIONS; RELATIVISTIC EFFECTS; SYSTEM SIZE; TWO-COMPONENT;

COULOMB INTERACTIONS; HYDROGEN; MOLECULES;

HAMILTONIANS;

EID: 84867560415     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4757263     Document Type: Article

References (42)

1. L. N. Labzowsky and I. Goidenko, QED theory of atoms., in Relativistic Electronic Structure Theory, Part 1. Fundamentals, edited by, P. Schwerdtfeger, (Elsevier, Amsterdam, 2002).
2. I. Goidenko, I. Tupitsyn, and G. Plunien, Eur. Phys. J. D 45, 171 (2007). 10.1140/epjd/e2007-00143-4
3. R. E. Moss, Advanced Molecular Quantum Mechanics (Chapman and Hall, London, 1973).
4. G. Breit, Phys. Rev. 39, 616 (1932). 10.1103/PhysRev.39.616
5. P. Pyykkö, Chem. Rev. 88, 563 (1988). 10.1021/cr00085a006
6. O. Fossgaard, O. Gropen, M. Corral Valero, and T. Saue, J. Chem. Phys. 118, 10418 (2003). 10.1063/1.1574317
7. P. Salek, T. Helgaker, and T. Saue, Chem. Phys. 311, 187 (2005). 10.1016/j.chemphys.2004.10.011
8. S. Komorovsk, M. Repisk, O. L. Malkina, V. G. Malkin, I. Malkin Ondík, and M. Kaupp, J. Chem. Phys. 128, 104101 (2008). 10.1063/1.2837472
9. W. H. E. Schwarz and E. Wechsel-Trakowski, Chem. Phys. Lett. 85, 94 (1982). 10.1016/0009-2614(82)83468-4
10. L. Visscher, Theor. Chem. Acc. 98, 68 (1997). 10.1007/s002140050280
11. T. Nakajima, T. Yanai, and K. Hirao, J. Comput. Chem. 23, 847 (2002). 10.1002/jcc.10059
12. W. Liu and D. Peng, J. Chem. Phys. 125, 044102 (2006). 10.1063/1.2222365
13. Q. Sun, W. Liu, and W. Kutzelnigg, Theor. Chem. Acc. 129, 423 (2011). 10.1007/s00214-010-0876-6
14. S. Faas, J. G. Snijders, J. H. van Lenthe, E. van Lenthe, and E. J. Baerends, Chem. Phys. Lett. 246, 632 (1995). 10.1016/0009-2614(95)01156-0
15. A. Matveev and N. Rösch, J. Chem. Phys. 118, 3997 (2003). 10.1063/1.1540615
16. T. Nakajima and K. Hirao, J. Chem. Phys. 119, 4105 (2003). 10.1063/1.1594173
17. C. van Wüllen and C. Michauk, J. Chem. Phys. 123, 204113 (2005). 10.1063/1.2133731
18. B. A. Hess, Phys. Rev. A 32, 756 (1985). 10.1103/PhysRevA.32.756
19. K. G. Dyall, J. Chem. Phys. 106, 9618 (1997). 10.1063/1.473860
20. J. Sikkema, L. Visscher, T. Saue, and M. Iliaš, J. Chem. Phys. 131, 124116 (2009). 10.1063/1.3239505
21. D. Peng, W. Liu, Y. Xiao, and L. Cheng, J. Chem. Phys. 127, 104106 (2007). 10.1063/1.2772856
22. W. Liu, Mol. Phys. 108, 1679 (2010). 10.1080/00268971003781571
23. T. Saue, ChemPhysChem 12, 3077 (2011). 10.1002/cphc.201100682
24. D. Peng and M. Reiher, Theor. Chem. Acc. 131, 1081 (2012). 10.1007/s00214-011-1081-y
25. R. Samzow, B. A. Hess, and G. Jansen, J. Chem. Phys. 96, 1227 (1992). 10.1063/1.462210
26. C. Park and J. E. Almlöf, Chem. Phys. Lett. 231, 269 (1994). 10.1016/0009-2614(94)01255-5
27. J. Seino and M. Hada, Chem. Phys. Lett. 461, 327 (2008). 10.1016/j.cplett.2008.07.009
28. J. Seino and H. Nakai, J. Chem. Phys. 136, 244102 (2012). 10.1063/1.4729463
29. D. Peng and M. Reiher, J. Chem. Phys. 136, 244108 (2012). 10.1063/1.4729788
30. D. Peng and K. Hirao, J. Chem. Phys. 130, 044102 (2009). 10.1063/1.3068310
31. M. Barysz, A. J. Sadlej, and J. G. Snijders, Int. J. Quantum Chem. 65, 225 (1997). 10.1002/(SICI)1097-461X(1997)65:3<225::AID-QUA4>3.0.CO;2-Y
32. M. Barysz and A. J. Sadlej, J. Chem. Phys. 116, 2696 (2002). 10.1063/1.1436462
33. W. Kutzelnigg and W. Liu, J. Chem. Phys. 123, 241102 (2005). 10.1063/1.2137315
34. Tables of Interatomic Distances and Configuration in Molecules and Ions, Supplement, edited by, L. E. Sutton, (Chemical Society, London, 1965).
35. R. Krishnan, J. S. Binkley, R. Seeger, and J. A. Pople, J. Chem. Phys. 72, 650 (1980). 10.1063/1.438955
36. A. D. McLean and G. S. Chandler, J. Chem. Phys. 72, 5639 (1980). 10.1063/1.438980
37. L. A. Curtiss, M. P. McGrath, J.-P. Blandeau, N. E. Davis, R. C. Binning Jr., and L. Radom, J. Chem. Phys. 103, 6104 (1995). 10.1063/1.470438
38. M. N. Glukhovstev, A. Pross, M. P. McGrath, and L. Radom, J. Chem. Phys. 103, 1878 (1995). 10.1063/1.469712
39. W. J. Pietro, B. A. Levi, W. J. Hehre, and R. F. Stewart, Inorg. Chem. 19, 2225 (1980). 10.1021/ic50210a005
40. K. D. Dobbs and W. J. Hehre, J. Comput. Chem. 7, 359 (1986). 10.1002/jcc.540070313
41. A. K. Wilson, D. E. Woon, K. A. Peterson, and T. H. Dunning Jr., J. Chem. Phys. 110, 7667 (1999). 10.1063/1.478678
42. T. Noro, M. Sekiya, and T. Koga, Theor. Chem. Acc. 131, 1124 (2012). 10.1007/s00214-012-1124-z