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On the limited precision of transfer of molecular optical activity tensors
2011
Collection of Czechoslovak Chemical Communications
Transfer of molecular property tensors (force field, dipole derivatives, polarizabilities, etc.) from smaller fragments to bigger molecules is powerful tool to calculate molecular vibrational spectra. However, we found serious accuracy limits for valinomycin (Phys. Chem. Chem. Phys. 2010, 12, 11021), where the transfer of the Raman optical activity tensors (ROA) had to be avoided. Therefore, in this study, the individual polarizable group model is analyzed for a model water dimer, and the
doi:10.1135/cccc2011018
fatcat:yoxqshx7njgujbiodyvwvmcghi