𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Effects of the basis set and of the exchange–correlation functional on the Inelastic Electron Tunneling signatures of 1,4-benzenedithiol

✍ Scribed by Ségerie, Audrey; Lin, Li-Li; Liégeois, Vincent; Luo, Yi; Champagne, Benoît


Book ID
122824833
Publisher
Elsevier Science
Year
2014
Tongue
English
Weight
866 KB
Volume
119
Category
Article
ISSN
1386-1425

No coin nor oath required. For personal study only.


📜 SIMILAR VOLUMES


The effects of basis set and electron co
✍ Celeste Mcmichael Rohlfing; J.Stephen Binkley 📂 Article 📅 1987 🏛 Elsevier Science 🌐 English ⚖ 475 KB

The preferred structures and dissociation energies of Be4 and Be13 am determined by ab initio methods, including Meller-Plesset perturbation theory, coupied-eluster theory, and multireference CL Both species serve as calibration points for basis set extension and efectron correlation effects. The re

All-electron LCAO calculations of the Li
✍ R. A. Evarestov; M. V. Losev 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 267 KB

## Abstract For the first time the convergence of the phonon frequencies and dispersion curves in terms of the supercell size is studied in __ab initio__ frozen phonon calculations on LiF crystal. Helmann–Feynman forces over atomic displacements are found in all‐electron calculations with the local