What is it about?
The motivation of this study is to examine quantitatively the changes in the calculated hyperfine interactions due to basis set effects. Guanine in nucleobase and nucleotide form were chosen as the models in this study.
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Why is it important?
The use of DFT method in the ab initio calculation of molecular properties has recently increased dramatically. This can be attributed to the development of new and more accurate density functionals, increasing flexibility, increasing the efficiency of the calculation, and the accuracy of DFT computations to produce experimental results. The quality of calculations depends on the theoretical method and the basis set of Gaussian function chosen.
Read the Original
This page is a summary of: The Effects of Split Valence Basis Sets on Muon Hyperfine Interaction in Guanine Nucleobase and Nucleotide Structures, Materials Science Forum, August 2019, Trans Tech Publications, DOI: 10.4028/www.scientific.net/msf.966.222.
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