期刊
JOURNAL OF CHEMICAL PHYSICS
卷 133, 期 7, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.3464837
关键词
crystallisation; electrostatics; entropy; molecular moments; nanoparticles; phase diagrams
资金
- SAS Center of Excellence Program [II/1/2007]
- VEGA [2/0079/09]
It is well known that the convergence of harmonic frequencies with respect to the basis set size in traditional correlated calculations is slow. We now report that the convergence of cubic and quartic force constants in traditional CCSD(T) calculations on H2O with Dunning's cc-pVXZ family of basis sets is also frustratingly slow. As an alternative, we explore the performance of R12-based explicitly correlated methods at the CCSD(T) level. Excellent convergence of harmonic frequencies and cubic force constants is provided by these explicitly correlated methods with R12-suited basis irrespective of the used standard approximation and/or the correlation factor. The Slater type geminal, however, outperforms the linear r(12) for quartic force constants and vibrational anharmonicity constants. The converged force constants from explicitly correlated CCSD(T) calculations succeed in reproducing the fundamental frequencies of water molecule with spectroscopic accuracy after corrections for post-CCSD(T) effects are made. (C) 2010 American Institute of Physics. [doi:10.1063/1.3464837]
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