✦ LIBER ✦

Accuracy of various approximations to exchange and correlation for the electron density distribution in atoms and small molecules

✍ Scribed by M.P.C.M. Krijn; D. Feil

Publisher: Elsevier Science
Year: 1988
Tongue: English
Weight: 818 KB
Volume: 150
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(88)80394-4

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

The effect of electron correlation on th

The effect of electron correlation on the topological and atomic properties of the electron density distributions of molecules

✍ Russell J. Boyd; Liang-Chen Wang 📂 Article 📅 1989 🏛 John Wiley and Sons 🌐 English ⚖ 780 KB

The topological properties of the electron density and the properties of a n atom in a molecule are calculated by means of second-order Mgller-Plesset perturbation theory (MP2) and compared with the results of configuration interaction calculations (CI2) which include all single and double substitut

The Quantum Theory of Atoms in Molecules

The Quantum Theory of Atoms in Molecules || Fragment Transferability Studied Theoretically and Experimentally with QTAIMâ Implications for Electron Density and Invariom Modeling

✍ Matta, ChÃ©rif F.; Boyd, Russell J. 📂 Article 📅 2007 🏛 Wiley-VCH Verlag GmbH & Co. KGaA ⚖ 487 KB 👁 2 views

The Quantum Theory of Atoms in Molecules

The Quantum Theory of Atoms in Molecules || Topological Analysis of Proteins as Derived from Medium and High-resolution Electron Density: Applications to Electrostatic Properties

✍ Matta, ChÃ©rif F.; Boyd, Russell J. 📂 Article 📅 2007 🏛 Wiley-VCH Verlag GmbH & Co. KGaA ⚖ 607 KB

Inclusion of Hartree-Fock exchange in th

Inclusion of Hartree-Fock exchange in the density functional approach. Benchmark computations for diatomic molecules containing H, B, C, N, O, and F atoms

✍ Vincenzo Barone 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 577 KB

## AhStllWt Geometries, stabilities and spectroscopic properties of diatomic molecules containing H, B, C, N, 0, and F atoms have been studied using extended basis sets with recently introduced density functionals incorporating gradient corrections and some Hartree-Fock exchange. The errors on all

Note on the choice of basis set in densi

Note on the choice of basis set in density functional theory calculations for electronic structures of molecules (test on the atoms from the first three rows of the periodic table (2 ⩽ N ⩽ Z ⩽ 18), water, ammonia and pyrrole)

✍ Sándor Kristyán 📂 Article 📅 1995 🏛 Elsevier Science 🌐 English ⚖ 808 KB