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Basis set convergence and performance of density functional theory including exact exchange contributions for geometries and harmonic frequencies

✍ Scribed by Martin, Jan M.L.; El-Yazal, Jamal; François, Jean-Pierre


Book ID
121392719
Publisher
Taylor and Francis Group
Year
1995
Tongue
English
Weight
793 KB
Volume
86
Category
Article
ISSN
0026-8976

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📜 SIMILAR VOLUMES


Basis set convergence for geometry and h
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The geometries and harmonic frequencies of Hz0 and HF have been computed using a systematic sequence of 'correlation consistent' basis sets. Even basis sets of spdfgh quality fail to reproduce the W, of HF unless they are augmented with special anion functions. CCSD(T) calculations with an 'augmente

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✍ Jan M.L. Martin; Jamal El-Yazal; Jean-Pierre François 📂 Article 📅 1995 🏛 Elsevier Science 🌐 English ⚖ 914 KB

Geometries and harmonic frequencies of linear C, and cyclic C2,, (n = 2-9) clusters have been studied using the B3LYP (Be&e 3-parameter-Lee-Yang-Parr) density functional method and compared with ab initio coupled cluster calculations. For Ca through Clo, results are of nearly the same quality as th