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- W2034017488 abstract "The self-consistent-charge density-functional tight-binding electronic structure method with H-bonding, third order, and dispersion corrections (SCC-DFTB+D [HB+third]) have been applied to the (H2O)8 cluster. Low-lying potential energy minima of (H2O)8 determined using the basin hopping Monte Carlo method have been located and compared with results of ab initio second-order Møllet–Plesset perturbation (MP2) methods. Parallel-tempering Monte Carlo simulations have been used to characterize the finite temperature behavior of the (H2O)8 cluster. Compared to the results of the original SCC-DFTB+D method, the thermodynamic properties as well as the energetics of the low-lying minima using H-bonding and third order corrections more closely reproduces those reported previously using model potentials and MP2 calculations." @default.
- W2034017488 created "2016-06-24" @default.
- W2034017488 creator A5053938289 @default.
- W2034017488 date "2012-08-01" @default.
- W2034017488 modified "2023-10-18" @default.
- W2034017488 title "Simulation of the (H2O)8 cluster with the SCC-DFTB electronic structure method" @default.
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- W2034017488 doi "https://doi.org/10.1016/j.cplett.2012.06.046" @default.
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