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From CCSD(T)/aug-cc-pVTZ-J to CCSD(T) complete basis set limit isotropic nuclear magnetic shieldings via affordable DFT/CBS calculations.

Kupka T, Stachów M, Nieradka M, Kaminsky J, Pluta T, Sauer SP. Kupka T, et al. Magn Reson Chem. 2011 May;49(5):231-6. doi: 10.1002/mrc.2738. Epub 2011 Mar 9. Magn Reson Chem. 2011. PMID: 21387405

Estimation of isotropic nuclear magnetic shieldings in the CCSD(T) and MP2 complete basis set limit using affordable correlation calculations.

Kupka T, Stachów M, Kaminsky J, Sauer SP. Kupka T, et al. Magn Reson Chem. 2013 Aug;51(8):482-9. doi: 10.1002/mrc.3974. Epub 2013 Jun 10. Magn Reson Chem. 2013. PMID: 23749459

Prediction of water's isotropic nuclear shieldings and indirect nuclear spin-spin coupling constants (SSCCs) using correlation-consistent and polarization-consistent basis sets in the Kohn-Sham basis set limit.

Kupka T. Kupka T. Magn Reson Chem. 2009 Mar;47(3):210-21. doi: 10.1002/mrc.2369. Magn Reson Chem. 2009. PMID: 19086009

Basis set convergence of indirect spin-spin coupling constants in the Kohn-Sham limit for several small molecules.

Kupka T, Nieradka M, Stachów M, Pluta T, Nowak P, Kjær H, Kongsted J, Kaminsky J. Kupka T, et al. J Phys Chem A. 2012 Apr 12;116(14):3728-38. doi: 10.1021/jp212588h. Epub 2012 Mar 29. J Phys Chem A. 2012. PMID: 22401301

Convergence of Nuclear Magnetic Shieldings in the Kohn-Sham Limit for Several Small Molecules.

Kupka T, Stachów M, Nieradka M, Kaminsky J, Pluta T. Kupka T, et al. J Chem Theory Comput. 2010 May 11;6(5):1580-9. doi: 10.1021/ct100109j. Epub 2010 Mar 31. J Chem Theory Comput. 2010. PMID: 26615692

Highly accurate CCSD(T) and DFT-SAPT stabilization energies of H-bonded and stacked structures of the uracil dimer.

Pitonák M, Riley KE, Neogrády P, Hobza P. Pitonák M, et al. Chemphyschem. 2008 Aug 4;9(11):1636-44. doi: 10.1002/cphc.200800286. Chemphyschem. 2008. PMID: 18574830

Extrapolating MP2 and CCSD explicitly correlated correlation energies to the complete basis set limit with first and second row correlation consistent basis sets.

Hill JG, Peterson KA, Knizia G, Werner HJ. Hill JG, et al. J Chem Phys. 2009 Nov 21;131(19):194105. doi: 10.1063/1.3265857. J Chem Phys. 2009. PMID: 19929044

Basis set dependence of higher-order correlation effects in π-type interactions.

Carrell EJ, Thorne CM, Tschumper GS. Carrell EJ, et al. J Chem Phys. 2012 Jan 7;136(1):014103. doi: 10.1063/1.3671950. J Chem Phys. 2012. PMID: 22239765

Estimated MP2 and CCSD(T) interaction energies of n-alkane dimers at the basis set limit: comparison of the methods of Helgaker et al. and Feller.

Tsuzuki S, Honda K, Uchimaru T, Mikami M. Tsuzuki S, et al. J Chem Phys. 2006 Mar 21;124(11):114304. doi: 10.1063/1.2178795. J Chem Phys. 2006. PMID: 16555885

Approximations to complete basis set-extrapolated, highly correlated non-covalent interaction energies.

Mackie ID, DiLabio GA. Mackie ID, et al. J Chem Phys. 2011 Oct 7;135(13):134318. doi: 10.1063/1.3643839. J Chem Phys. 2011. PMID: 21992316

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