Zero-field splittings from density functional calculations: Analysis and improvement of known methods

Journal of Chemical Physics

Volumn 134, Issue 19, 2011, Pages

  Schmitt, Sebastian ^a   Jost, Patrick ^a   Van Wllen, Christoph ^a  

^a Rheinland Pfälzische Technische Universität Kaiserslautern Landau   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

CLOSED SHELLS; DENSITY-FUNCTIONAL CALCULATIONS; DENSITY-FUNCTIONAL METHODS; ENERGY DERIVATIVES; ISOLATED MOLECULES; OPEN-SHELL; QUANTUM NATURE; SUM-OVER-STATES; WORKING EQUATIONS; ZERO-FIELD SPLITTINGS;

MAGNETIC ANISOTROPY; MANGANESE; TENSORS;

PALLADIUM COMPOUNDS;

EID: 79957615780     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3590362     Document Type: Article

References (39)

1. R. McWeeny, Spins in Chemistry (Academic Press, New York, 1970).
2. F. Neese and E. I. Solomon, Inorg. Chem. 37, 6568 (1998). 10.1021/ic980948i
3. Z. Havlas and J. Michl, J. Chem. Soc., Perkin Trans. 2 1999, 2299. 10.1039/a906648i
4. O. Vahtras, O. Loboda, B. Minaev, H. gren, and K. Ruud, Chem. Phys. 279, 133 (2002). 10.1016/S0301-0104(02)00451-2
5. O. Loboda, B. Minaev, O. Vahtras, B. Schimmelpfennig, H. gren, K. Ruud, and D. Jonsson, Chem. Phys. 286, 127 (2003). 10.1016/S0301-0104(02)00914-X
6. D. Ganyushin and F. Neese, J. Chem. Phys. 125, 024103 (2006). 10.1063/1.2213976 (Pubitemid 44079126)
7. C. de Graaf and C. Sousa, Int. J. Quantum Chem. 106, 2470 (2006). 10.1002/qua.21042 (Pubitemid 44342960)
8. K. Sugisaki, K. Toyota, K. Sato, D. Shiomi, M. Kitagawa, and T. Takui, Chem. Phys. Lett. 477, 369 (2009). 10.1016/j.cplett.2009.07.007
9. H. J. F. Jansen, Phys. Rev. B 59, 4699 (1999). 10.1103/PhysRevB.59.4699
10. C. van Wllen, J. Chem. Phys. 130, 194109 (2009). 10.1063/1.3134430
11. M. R. Pederson and S. N. Khanna, Phys. Rev. B 60, 9566 (1999). 10.1103/PhysRevB.60.9566
12. F. Neese, J. Am. Chem. Soc. 128, 10213 (2006). 10.1021/ja061798a (Pubitemid 44201099)
13. F. Neese, J. Chem. Phys. 127, 164112 (2007). 10.1063/1.2772857 (Pubitemid 350094833)
14. F. Neese, ORCA-an ab initio, density functional and semiempirical program package, version 2.6, University of Bonn, 2008.
15. R. Mcweeny, J. Chem. Phys. 42, 1717 (1965). 10.1063/1.1696183
16. C. van Wllen, Z. Phys. Chem. 224, 413 (2010). 10.1524/zpch.2010.6114
17. C. van Wllen, J. Comput. Chem. 23, 779 (2002). 10.1002/jcc.10043 (Pubitemid 34505222)
18. R. Reviakine, A. V. Arbuznikov, J. C. Tremblay, C. Remenyi, O. L. Malkina, V. G. Malkin, and M. Kaupp, J. Chem. Phys. 125, 054110 (2006). 10.1063/1.2227382 (Pubitemid 44188399)
19. F. Aquino and J. H. Rodriguez, J. Chem. Phys. 123, 204902 (2005). 10.1063/1.2128707 (Pubitemid 41721314)
20. R. Takeda, S. Mitsuo, S. Yamanaka, and K. Yamaguchi, Polyhedron 24, 2238 (2005). 10.1016/j.poly.2005.03.087 (Pubitemid 41577465)
21. H. A. Bethe and E. E. Salpeter, Quantum Mechanics of One- and Two-Electron Atoms (Academic, Berlin, 1957).
22. R. Mcweeny and Y. Mizuno, Proc. R. Soc. London, Ser. A 259, 554 (1961). 10.1098/rspa.1961.0008
23. S. Sinnecker and F. Neese, J. Phys. Chem. A 110, 12267 (2006). 10.1021/jp0643303 (Pubitemid 44806871)
24. F. Neese, J. Chem. Phys. 122, 034107 (2005). 10.1063/1.1829047 (Pubitemid 41047650)
25. B. A. Hess, C. M. Marian, U. Wahlgren, and O. Gropen, Chem. Phys. Lett. 251, 365 (1996). 10.1016/0009-2614(96)00119-4
26. J. Rys, M. Dupuis, and H. F. King, J. Comput. Chem. 4, 154 (1983). 10.1002/jcc.540040206
27. O. L. Malkina, B. Schimmelpfennig, M. Kaupp, B. A. Hess, P. Chandra, U. Wahlgren, and V. G. Malkin, Chem. Phys. Lett. 296, 93 (1998). 10.1016/S0009-2614(98)00998-1
28. A. Schfer, C. Huber, and R. Ahlrichs, J. Chem. Phys. 100, 5829 (1994). 10.1063/1.467146
29. S. Huzinaga and M. Klobukowski, J. Mol. Struct.: THEOCHEM 167, 1 (1988). 10.1016/0166-1280(88)87042-8
30. C. van Wllen, Chem. Phys. Lett. 219, 8 (1994). 10.1016/0009-2614(94) 00062-X
31. R. Ahlrichs, M. Br, M. Hser, H. Horn, and C. Klmel, Chem. Phys. Lett. 162, 165 (1989). 10.1016/0009-2614(89)85118-8
32. M. Hser and R. Ahlrichs, J. Comput. Chem. 10, 104 (1989). 10.1002/jcc.540100111
33. C. van Wllen, J. Comput. Chem. 32, 1195 (2011). 10.1002/jcc.21692
34. A. D. Becke, Phys. Rev. A 38, 3098 (1988). 10.1103/PhysRevA.38.3098
35. J. P. Perdew, Phys. Rev. B 33, 8822 (1986). 10.1103/PhysRevB.33.8822
36. C. Adamo and V. Barone, J. Chem. Phys. 110, 6158 (1999). 10.1063/1.478522
37. F. Neese and D. Ganyushin, private communication (December 2010-January 2011).
38. P. Jost, Diploma thesis, University of Kaiserslautern, 2011.
39. J. Krzystek, G. J. Yeagle, J. H. Park, R. D. Britt, M. W. Meisel, L. C. Brunel, and J. Telser, Inorg. Chem. 42, 4610 (2003). 10.1021/ic020712l