Water clusters (H{sub 2}O){sub n}, n = 1-6: Comparison between density functional and MP2
- Pacific Northwest Lab., Richland, WA (United States)
The optimal structure and harmonic vibrational frequencies of the water monomer and dimer are computed using density functional theory (DFT) with a variety of local and gradient connected exchange and correlation functionals using the augmented correlation-consistent polarized valence orbital basis sets of double (aug-cc-pVDZ) and triple zeta quality (aug-cc-pVTZ). Better overall agreement with the MP2 and experimental results for the water monomer and dimer is observed for the B-LYP and B-P86 functional combinations. The optimal structures, harmonic vibrational frequencies, and energetics of the ring clusters trimer through hexamer are computed at the B-LYP/aug-cc- pVDZ level of theory. This functional combination yields structures, energetics, and trends with cluster size that are in excellent agreement with the corresponding MP2 results.
- OSTI ID:
- 126869
- Report Number(s):
- CONF-950402--
- Country of Publication:
- United States
- Language:
- English
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