𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Comparing ab initio density-functional and wave function theories: The impact of correlation on the electronic density and the role of the correlation potential

✍ Scribed by Grabowski, Ireneusz; Teale, Andrew M.; Śmiga, Szymon; Bartlett, Rodney J.

Book ID
115545902
Publisher
American Institute of Physics
Year
2011
Tongue
English
Weight
851 KB
Volume
135
Category
Article
ISSN
0021-9606

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Electron correlation and the structure o
Electron correlation and the structure of 1- and 2-hydrotrioxy. An ab initio and density functional approach
✍ Mark A. Vincent; Ian H. Hillier; Neil A. Burton 📂 Article 📅 1995 🏛 Elsevier Science 🌐 English ⚖ 282 KB

The predicted structures of the 1-and 2-hydrotrioxy radical are similar at the Brueckner doubles and density functional (B-LYP) levels of theory, but differ from those found using ab initio methods employing a lower level of electron correlation.

Ab initio and density functional theory
Ab initio and density functional theory study of the diazene isomerization
✍ Branko S. Jursic 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 384 KB

The HF, MP2, QCISD(T), G1, G2, and G2MP2 ab initio and twenty-two density functional theory (DFT) methods were used to perform the computational studies of the syn-and cis-diazene transformation into trans-diazene. In all calculations the Gaussian type 6-311 + G(2d,2p) basis set was used. The DFT co