Correlated ab initio calculation of electronic g-tensors using a sum over states formulation

Chemical Physics Letters

Volumn 380, Issue 5-6, 2003, Pages 721-728

  Neese, Frank ^a  

^a MAX PLANCK INSTITUTE FOR CHEMICAL ENERGY CONVERSION   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO CALCULATION; ACCURACY; ARTICLE; CALCULATION; ELECTRONICS; MOLECULAR INTERACTION; MOLECULAR PHYSICS;

EID: 0142155156     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2003.09.047     Document Type: Article

References (29)

1. Kaupp M. Lund A., Shiotani M. EPR Spectroscopy of Free Radicals in Solids, Trends in Methods and Applications. 2003;Kluwer Academic Publishers, Dordrecht.
2. Neese F., Solomon E.I. Drillon M., Miller J.S. Magnetoscience - From Molecules to Materials. vol. 4:2003;345 Wiley, New York.
3. Neese F. Curr. Opin. Chem. Biol. 7:2003;125.
4. Schreckenbach G., Ziegler T. J. Phys. Chem. A. 101:1997;3388.
5. van Lenthe E., Wormer P.E.S., van der Avoird A. J. Chem. Phys. 107:1997;2488.
6. Malkina O.L., Vaara J., Schimmelpfenning B., Munzarova M., Malkin V., Kaupp M. J. Am. Chem. Soc. 122:2000;9206.
7. Neese F. J. Chem. Phys. 115:2001;11080.
8. Kaupp M., Reviakine R., Malkina O.L., Arbuznikov A., Schimmelpfennig B., Malkin V. J. Comp. Chem. 23:2001;794.
9. Lushington G.H., Grein F. Int. J. Quant. Chem. 30:1996;467.
10. Lushington G.H., Grein F. J. Chem. Phys. 106:1997;3292.
11. Moores W.H., McWeeny R. Proc. R. Soc. A. 332:1973;365.
12. Vahtras O., Minaev B., Agren H. Chem. Phys. Lett. 281:1997;186.
13. Neese F., Solomon E.I. Inorg. Chem. 37:1998;6568.
14. Neese F. Int. J. Quant. Chem. 83:2001;104.
15. Brownridge S., Grein F., Tatchen J., Kleinschmidt M., Marian C.M. J. Chem. Phys. 118:2003;9552.
16. Grimme S., Waletzke M. J. Chem. Phys. 111:1999;5845.
17. Grimme S., Waletzke M. Phys. Chem. Chem. Phys. 2:2000;2075.
18. Hess B.A., Marian C.M., Wahlgren U., Gropen O. Chem. Phys. Lett. 251:1996;365.
19. Schimmelpfennig B. AMFI program. 1996;University of Stockholm, Stockholm, Sweden.
20. McWeeny R. Methods of Molecular Quantum Mechanics. 1992;Academic Press, London.
21. Harriman J.E. Theoretical Foundations of Electron Spin Resonance. 1978;Academic Press, New York.
22. Koseki S., Schmidt M.W., Gordon M.S. J. Chem. Phys. 96:1992;10768.
23. Koseki S., Gordon M.S., Schmidt M.W., Matsunaga N. J. Phys. Chem. 99:1995;12764.
24. Koseki S., Schmidt M.W., Gordon M.S. J. Phys. Chem. A. 102:1998;10430.
25. Murphy R.B., Messmer R.P. Chem. Phys. Lett. 183:1991;443.
26. F. Neese, J. Chem. Phys. (in press).
27. Miralles J., Castell O., Caballol R., Malrieu J.P. Chem. Phys. Lett. 172:1993;33.
28. R. Ahlrichs, Universität Karlsruhe, 2001. Available from < ftp.chemie.uni-karlsruhe.de/pub/basen >.
29. Schäfer A., Huber C., Ahlricks R. J. Chem. Phys. 100:1994;5829.