We analyze the basis set dependence of NMR spin-spin coupling constants calculated using density functional theory in a set of benchmark molecules containing first row and hydrogen atoms. We find that similarly to calculations based on wavefunction theory, the flexibility of core gaussian basis func
β¦ LIBER β¦
Basis set dependence of phosphate frequencies in density functional theory calculations
β Scribed by Maria Rudbeck
- Book ID
- 112185555
- Publisher
- John Wiley and Sons
- Year
- 2011
- Tongue
- English
- Weight
- 775 KB
- Volume
- 112
- Category
- Article
- ISSN
- 0020-7608
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The performance of four commonly used density functionals VWN, BLYP, BP91, and Becke's original three-parameter approximation to the adiabatic connection formula, referred to herein as the adiabatic connection method or . w ACM was studied with a series of six Gaussian-type atomic basis sets DZP, Ε½