ChemInform Abstract: Performance of Density Functionals for Transition States
β Scribed by D. R. Salahub; S. Chretien; A. Milet; E. I. Proynov
- Publisher
- John Wiley and Sons
- Year
- 2010
- Weight
- 23 KB
- Volume
- 30
- Category
- Article
- ISSN
- 0931-7597
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β¦ Synopsis
Abstract
ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 100 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a βFull Textβ option. The original article is trackable via the βReferencesβ option.
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## Abstract For Abstract see ChemInform Abstract in Full Text.
The parallelization of density functional treatments of molecular electronic energy and first-order gradients is described, and the performance is documented. The quadrature required for exchange correlation terms and the treatment of exact Coulomb interaction scales virtually linearly up to 100 nod
Optical excitation energies of MnO y , CrO 2y , and RuO are calculated using the density 4 4 4 functional methodology. A short outline of some important developments in this theory for the determination of excited-state properties is given. A practical working procedure for the calculation of transi