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The Dalton quantum chemistry program system.
Wiley Interdiscip Rev Comput Mol Sci. 2014 May;4(3):269-284. doi: 10.1002/wcms.1172.
Wiley Interdiscip Rev Comput Mol Sci. 2014.
PMID: 25309629
Free PMC article.
Benchmarking density-functional theory calculations of NMR shielding constants and spin-rotation constants using accurate coupled-cluster calculations.
Teale AM, Lutnæs OB, Helgaker T, Tozer DJ, Gauss J.
Teale AM, et al. Among authors: lutnaes ob.
J Chem Phys. 2013 Jan 14;138(2):024111. doi: 10.1063/1.4773016.
J Chem Phys. 2013.
PMID: 23320672
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The performance of hybrid density functional theory for the calculation of indirect nuclear spin-spin coupling constants in substituted hydrocarbons.
Lutnaes OB, Ruden TA, Helgaker T.
Lutnaes OB, et al.
Magn Reson Chem. 2004 Oct;42 Spec no:S117-27. doi: 10.1002/mrc.1457.
Magn Reson Chem. 2004.
PMID: 15366047
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Assessment of a Coulomb-attenuated exchange-correlation energy functional.
Peach MJ, Helgaker T, Sałek P, Keal TW, Lutnaes OB, Tozer DJ, Handy NC.
Peach MJ, et al. Among authors: lutnaes ob.
Phys Chem Chem Phys. 2006 Feb 7;8(5):558-62. doi: 10.1039/b511865d. Epub 2005 Nov 15.
Phys Chem Chem Phys. 2006.
PMID: 16482297
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Benchmarking density-functional-theory calculations of rotational g tensors and magnetizabilities using accurate coupled-cluster calculations.
Lutnaes OB, Teale AM, Helgaker T, Tozer DJ, Ruud K, Gauss J.
Lutnaes OB, et al.
J Chem Phys. 2009 Oct 14;131(14):144104. doi: 10.1063/1.3242081.
J Chem Phys. 2009.
PMID: 19831430
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