✦ LIBER ✦

Performance of Effective Core Potentials for Density Functional Calculations on 3d Transition Metals

✍ Scribed by Xu, Xuefei; Truhlar, Donald G.

Book ID: 118222557
Publisher: American Chemical Society
Year: 2011
Tongue: English
Weight: 488 KB
Volume: 8
Category: Article
ISSN: 1549-9618
DOI: 10.1021/ct200558j

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

On the use of common effective core pote

On the use of common effective core potentials in density functional calculations. I. Test calculations on transition-metal carbonyls

✍ Christoph van Wüllen 📂 Article 📅 1996 🏛 John Wiley and Sons 🌐 English ⚖ 456 KB 👁 2 views

The performance of effective core potentials adjusted at the Hartree-Fock level but applied in density functional calculations has been tested in a set of calculations using various basis sets and/or core potentials. Test molecules have been the first-row transition-metal carbonyls Cr(CO),, Fe(CO),,

Modification of Ar-core effective potent

Modification of Ar-core effective potentials for first-row transition metals

✍ L. Fernandez Pacios 📂 Article 📅 1990 🏛 Elsevier Science 🌐 English ⚖ 359 KB

Effective core potentials (ECPs) for first-row transition metals, constructed by including only 4s and 3d electrons in the valence space (Ar-core), show large errors in excitation energies. The origin of these errors and the influence of the electronic configurations taken as the starting point to g

Performance of Relativistic Effective Co

Performance of Relativistic Effective Core Potentials in DFT Calculations on Actinide Compounds

✍ Odoh, Samuel O.; Schreckenbach, Georg 📂 Article 📅 2010 🏛 American Chemical Society 🌐 English ⚖ 532 KB

Calculation of ligand NMR chemical shift

Calculation of ligand NMR chemical shifts in transition-metal complexes using ab initio effective-core potentials and density functional theory

✍ Martin Kaupp; Vladimir G. Malkin; Olga L. Malkina; Dennis R. Salahub 📂 Article 📅 1995 🏛 Elsevier Science 🌐 English ⚖ 476 KB

A combination of ab initio effective-core potentials and sum-over-states density functional perturbation theory has been used to calculate 13C NMR chemical shifts in a series of transition-metal organometallic complexes, up to and including sixth-period species. Thus, for the first time both electro

Ab initio calculations for small iodo cl

Ab initio calculations for small iodo clusters. Good performance of relativistic effective core potentials

✍ David Danovich; Jan Hrušák; Sason Shaik 📂 Article 📅 1995 🏛 Elsevier Science 🌐 English ⚖ 598 KB

The iodine clusters I2(1~-), i2(3Hu), 12 (25~) and 13 (~g), as well as excited states of I~-(2~+) and I3 (lEg), have been examined by means of different ab initio methods ranging from the SCF-HF to the QCISD(T) theoretical levels coupled with the relativistic effective core potential approach in a n

Use of effective core potentials for ab

Use of effective core potentials for ab initio calculations on molecular siloxanes and silicates

✍ Clarke W. Earley 📂 Article 📅 1993 🏛 John Wiley and Sons 🌐 English ⚖ 996 KB

A series of ab initio electronic structure calculations have been performed on the (H3Si)20 molecule using a range of basis sets. The accuracy of these calculations was evaluated by comparison with several experimental measurements. These calculations support earlier results indicating that polariza