𝔖 Bobbio Scriptorium
✦   LIBER   ✦

RI-MP2: optimized auxiliary basis sets and demonstration of efficiency

✍ Scribed by Florian Weigend; Marco Häser; Holger Patzelt; Reinhart Ahlrichs


Book ID
108312574
Publisher
Elsevier Science
Year
1998
Tongue
English
Weight
290 KB
Volume
294
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.


📜 SIMILAR VOLUMES


Optimization of auxiliary basis sets for
✍ Andreas W. Götz; Christian Kollmar; Bernd A. Hess 📂 Article 📅 2005 🏛 John Wiley and Sons 🌐 English ⚖ 197 KB

## Abstract We present a systematic procedure for the optimization of the expansion basis for the limited expansion of diatomic overlap density functional theory (LEDO‐DFT) and report on optimized auxiliary orbitals for the Ahlrichs split valence plus polarization basis set (SVP) for the elements H

On the high accuracy of mp2-optimised ge
✍ E.D. Simandiras; N.C. Handy; R.D. Amos 📂 Article 📅 1987 🏛 Elsevier Science 🌐 English ⚖ 596 KB

An efficient procedure for the calculation of second derivatives of the energy at the closed-shell second-order Meller-Plesset (MP2) level of accuracy is described. The method is applied to H20, NHS, H&O and HCN using large (TZ + 2P or better) basis sets. For this set of molecules the accuracy of th