Calculation of Magnetic Couplings with Double-Hybrid Density Functionals
Source abstract
Abstract
The performance of double-hybrid density functionals for the computation of molecular magnetic coupling constants in the framework of a standard spin Hamiltonian is assessed. A variety of different ferromagnetically and antiferromagnetically spin-coupled test systems is considered. A significant and systematic improvement with respect to common and more recent functionals is found.
Source: openalex_inverted_index · Quality: baseline
Research context
OpenAlex topics: Magnetism in coordination complexes · Advanced NMR Techniques and Applications · Advanced Chemical Physics Studies
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
Affiliations
Organic Chemistry Institute, University of Münster, Münster, Germany
References (38)
Show source-provided references
1. Miller J. S. · Inorg. Chem. · 2000 · 39 · 439210.1021/ic000540x ↗
2. Blundell S. J. · J. Phys.: Condens. Matter · 2004 · 16 · R771
3. Glaser T. · Chem.—Eur. J. · 2007 · 13 · 919110.1002/chem.200700781 ↗
4. Grimme S. · J. Chem. Phys. · 2006 · 124 · 03410810.1063/1.2148954 ↗
5. Karton A. · J. Phys. Chem. A · 2008 · 112 · 1286810.1021/jp801805p ↗
6. Chai J.-D. · J. Chem. Phys. · 2009 · 131 · 17410510.1063/1.3244209 ↗
7. Zhao Y. · Theor. Chem. Acc. · 2008 · 120 · 21510.1007/s00214-007-0310-x ↗
8. A.Vydrov O. · J. Chem. Phys. · 2006 · 125 · 23410910.1063/1.2409292 ↗
9. Valero R. · J. Chem. Phys. · 2008 · 128 · 11410310.1063/1.2838987 ↗
10. Noodleman L. · J. Chem. Phys. · 1981 · 74 · 573710.1063/1.440939 ↗
11. Noodleman L. · Chem. Phys. · 1986 · 109 · 13110.1016/0301-0104(86)80192-6 ↗
12. Noodleman L. · Coord. Chem. Rev. · 1995 · 144 · 19910.1016/0010-8545(95)07011-L ↗
13. Yamaguchi K. · Chem. Phys. Lett. · 1988 · 143 · 37110.1016/0009-2614(88)87049-0 ↗
14. Yamaguchi K. · Chem. Phys. Lett. · 1989 · 164 · 21010.1016/0009-2614(89)85017-1 ↗
15. Nagao H. · Int. J. Quantum Chem. · 1997 · 65 · 94710.1002/(SICI)1097-461X(1997)65:5<947::AID-QUA58>3.0.CO;2-S ↗
16. Moreira I. de P. R. · Phys. Chem. Chem. Phys. · 2006 · 8 · 164510.1039/b515732c ↗
17. Reiher M. · Faraday Discuss. · 2007 · 135 · 9710.1039/B605229K ↗
18. Becke A. D. A · J. Chem. Phys. · 1993 · 98 · 137210.1063/1.464304 ↗
19. Becke A. D. · J. Chem. Phys. · 1993 · 98 · 564810.1063/1.464913 ↗
20. Stephens P. J. · J. Phys. Chem. · 1994 · 98 · 1162310.1021/j100096a001 ↗
21. Schäfer A. · J. Chem. Phys. · 1992 · 97 · 257110.1063/1.463096 ↗
22. Weigend F. · Chem. Phys. Lett. · 1998 · 294 · 14310.1016/S0009-2614(98)00862-8 ↗
23. Weigend F. · Chem. Phys. Phys. Chem. · 2006 · 8 · 105710.1039/b515623h ↗
24. Hellweg A. · Theor. Chem. Acc. · 2007 · 117 · 58710.1007/s00214-007-0250-5 ↗
25. Weigend F. · Chem. Phys. Phys. Chem. · 2005 · 7 · 329710.1039/b508541a ↗
26. Rivero P. · J. Chem. Phys. · 2008 · 129 · 184110-710.1063/1.3006419 ↗
27. Goerigk L. · J. Chem. Theory Comput. · 2010 · 6 · 10710.1021/ct900489g ↗
28. 10.1039/C003951A10.1039/C003951A ↗
29. Goerigk L. · Phys. Chem. Chem. Phys. · 2009 · 11 · 461110.1039/b902315a ↗
30. Neese F. · J. Chem. Theory Comput. · 2009 · 5 · 306010.1021/ct9003299 ↗
31. TURBOMOLEV6.0, 2009, a Development of University of Karlsruhe and Forschungszen-trum Karlsruhe GmbH, 1989−2007, TURBOMOLE GmbH, since 2007; available fromhttp://www.turbomole.com.
32. Ahlrichs R. · Chem. Phys. Lett. · 1989 · 162 · 16510.1016/0009-2614(89)85118-8 ↗
33. Treutler O. · J. Chem. Phys. · 1995 · 102 · 34610.1063/1.469408 ↗
34. Eichkorn K. · Chem. Phys. Lett. · 1995 · 242 · 65210.1016/0009-2614(95)00838-U ↗
35. Eichkorn K. · Theor. Chem. Acc. · 1997 · 97 · 11910.1007/s002140050244 ↗
36. Hättig C. · J. Chem. Phys. · 2000 · 113 · 515410.1063/1.1290013 ↗
37. Weigend F. · Phys. Chem. Chem. Phys. · 2002 · 4 · 428510.1039/b204199p ↗
38. Ahlrichs R. · Phys. Chem. Chem. Phys. · 2004 · 6 · 511910.1039/b413539c ↗