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
✦ LIBER ✦
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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