𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Basis set dependence of phosphate frequencies in density functional theory calculations

✍ 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

No coin nor oath required. For personal study only.


πŸ“œ SIMILAR VOLUMES


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

Molecular energies and properties from d
✍ Scheiner, Andrew C.; Baker, Jon; Andzelm, Jan W. πŸ“‚ Article πŸ“… 1997 πŸ› John Wiley and Sons 🌐 English βš– 283 KB πŸ‘ 2 views

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