From CCSD(T)/aug-cc-pVTZ-J to CCSD(T) complete basis set limit isotropic nuclear magnetic shieldings via affordable DFT/CBS calculations-Reference-Cited by-同舟云学术

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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

Published:2011-03-09 Issue:5 Volume:49 Page:231-236
ISSN:0749-1581
Container-title:Magnetic Resonance in Chemistry
language:en
Short-container-title:Magn. Reson. Chem.

Author:

Kupka Teobald,Stachów Michał,Nieradka Marzena,Kaminsky Jakub,Pluta Tadeusz,Sauer Stephan P. A.

Funder

Faculty of Chemistry, University of Opole

Publisher

Wiley

Subject

General Materials Science,General Chemistry

Link

http://onlinelibrary.wiley.com/wol1/doi/10.1002/mrc.2738/fullpdf

Reference61 articles.

1. Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen

2. Gaussian basis sets for use in correlated molecular calculations. VI. Sextuple zeta correlation consistent basis sets for boron through neon

3. The basis set convergence of the Hartree–Fock energy for H2

4. Polarization consistent basis sets: Principles

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