We performed a simulation of a cluster of five water molecules at 300 K using an ab initio potential. In our first study, the interactions were calculated at the U Ε½ . HartreeαFock level using a 6-31G basis set. A parallel big move hybrid Monte Carlo algorithm was used to conduct this modeling. We c
β¦ LIBER β¦
A study of water clusters using the effective fragment potential and Monte Carlo simulated annealing
β Scribed by Day, Paul N.; Pachter, Ruth; Gordon, Mark S.; Merrill, Grant N.
- Book ID
- 120353456
- Publisher
- American Institute of Physics
- Year
- 2000
- Tongue
- English
- Weight
- 540 KB
- Volume
- 112
- Category
- Article
- ISSN
- 0021-9606
- DOI
- 10.1063/1.480775
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