Basis sets as large as size O (13s8p4d/10s7p4d), H (10s3p/8s3p) have been used in conjunction with the coupled cluster single and double excitation (CCSD) method to predict the harmonic vibrational frequencies and infrared intensities of H2O. The predictions are compared with analogous configuration interaction (CISD) results and with experiment. © 1988.
The infrared spectrum of water. Basis set dependence at the single and double excitation coupled cluster (CCSD) level of theory
Koch, Henrik;
1988
Abstract
Basis sets as large as size O (13s8p4d/10s7p4d), H (10s3p/8s3p) have been used in conjunction with the coupled cluster single and double excitation (CCSD) method to predict the harmonic vibrational frequencies and infrared intensities of H2O. The predictions are compared with analogous configuration interaction (CISD) results and with experiment. © 1988.File in questo prodotto:
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