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
## 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
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