Density-functional-theory calculations of second-order magnetic properties
Appears in the following Collection
- Kjemisk institutt 
AbstractTo concluse, the work presented in this thesis is a contribution to the understanding and testing of DFT functionals (and also other computational methods) for the calculation of second-order magnetic properties. Vibrational contributions to the properties,in addition to be interesting in their own right, are highly important in the benchmark process in order to bridge quantum-chemical calculations to experimental measurements. Several DFT functionals and basis sets have been tested for magnetic property calculations and give directions on the choice of functional and basis set for practical application work. For the rotational g-tensor and magnetizability, a benchmark set of high quality coupled-cluster calculations has been developed and is available for future benchmark studies. The proper benchmarking of DFT methods gives directions to both new functional developments and the choice of functional in applications.
List of papers:
I: The performance of hybrid density functional theory for the calculation of indirect nuclear spin-spin coupling constants in substituted hydrocarbons.(2004) Ola B- Lutnæs, Torgeir A. Ruden and Trygve Helgaker Magnetic Resonance in Chemistry, Volume 42, S117-S127, 2004.
II: Vibrational corrections to indirect nuclear spin-spin coupling constants calculated by density-functional theory. (2003) Torgeir A. Ruden. Ola B. Lutnæs and Trygve Helgaker Journal of Chemical Physics, Volume 118, pages 9572-9581, 2003.
III: Assessment of a Coulomb-attenuated exchange-correlation energy functional. (2006) Michael J. G. Peach, Trygve Helgaker, Pawel Salex, Thoams W. Keal, Ola B. Lutnæs, David J. Tozer and Nicholas C. Handy Physical Chemistry Physical Physics, Volume 8, pages 558-562, 2006.
IV: Density-functional and coupled-cluster singles-and-doubles calculations otf the nuclear shielding and indirect nuclear spin-spin coupling constants of o-Benzyne (2007) Trygbe Helgaker, Ola B.Lutnæs and Miachl Jaszunski Journal of Chemical Theaory and Computation, Volume 3, pages 86-94, 2007.
V: Desity-functional calculations of the nuclear magnetic shielding and indirect nuclear spin-spin coupling constants of three isomers of C-20. (2008) Ola B. Lutnær, Trygve Helgaker and Michal Jaszunski Molecular Physics, Volume 106, pages 2357-2365, 2008.
VI: The rotational g tensor as a benchmark for Ab initio molecular property calculations. (2005) Chris E. Mohn, David J.D. Wilson, Ola B. lutnær, Trygve Helgaker and Kenneth Ruud Advances in Quantum Chemistry, Volume 50, pages 77-90, 2005.
VII: Rotational g tensors calculated using hybrud exchange-correlation functionals with the optimized effective potential approach. (2006) Ola B.Lutnæs, Andrew M Teale, Trygve Helgaker and David J. Tozer Journal of Chemical Theaory and Computation, Volume 2, pages 827-834, 2006.
VIII. Benchmarking density functional theory calculations of rotational g-tensors and magnetizabilities using accuarate coupled cluster calculations. (2009) Ola, B. Lutnæs, Andrew M. Teale, Trygve Helgaker, David J. Tozer, K. Ruud and Jürgen Gauss. Manuscript in preparation.