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Gaussian basis sets for calculation of spin densities in first-row atoms

✍ Scribed by Daniel M. Chipman


Publisher
Springer
Year
1989
Tongue
English
Weight
788 KB
Volume
76
Category
Article
ISSN
1432-2234

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Basis set dependence of NMR spin–spin co
✍ Juan E. Peralta; Gustavo E. Scuseria; James R. Cheeseman; Michael J. Frisch πŸ“‚ Article πŸ“… 2003 πŸ› Elsevier Science 🌐 English βš– 163 KB

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