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Accuracy of geometries: influence of basis set, exchange–correlation potential, inclusion of core electrons, and relativistic corrections

✍ Scribed by M. Swart; J. G. Snijders

Publisher: Springer
Year: 2003
Tongue: English
Weight: 257 KB
Volume: 110
Category: Article
ISSN: 1432-2234
DOI: 10.1007/s00214-003-0443-5

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📜 SIMILAR VOLUMES

Accuracy of geometries: influence of bas

Accuracy of geometries: influence of basis set, exchange–correlation potential, inclusion of core electrons, and relativistic corrections

✍ M. Swart; J.G. Snijders 📂 Article 📅 2004 🏛 Springer 🌐 English ⚖ 115 KB

All-electron LCAO calculations of the Li

All-electron LCAO calculations of the LiF crystal phonon spectrum: Influence of the basis set, the exchange-correlation functional, and the supercell size

✍ 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