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Time-dependent density functional theory benchmarking for the calculations of atomic spectra: efficiency of exc-ETDZ basis set

โœ Scribed by Afshan Mohajeri; Mojtaba Alipour


Book ID
113021727
Publisher
Springer
Year
2012
Tongue
English
Weight
389 KB
Volume
131
Category
Article
ISSN
1432-2234

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Basis set dependence of NMR spinโ€“spin co
โœ Juan E. Peralta; Gustavo E. Scuseria; James R. Cheeseman; Michael J. Frisch ๐Ÿ“‚ Article ๐Ÿ“… 2003 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 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