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      Ab initio analytical Raman intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method in an atomic orbital basis. II. Validation and comparison with experiments.

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          Abstract

          In this work, we validate a new, fully analytical method for calculating Raman intensities of periodic systems, developed and presented in Paper I [L. Maschio, B. Kirtman, M. Rérat, R. Orlando, and R. Dovesi, J. Chem. Phys. 139, 164101 (2013)]. Our validation of this method and its implementation in the CRYSTAL code is done through several internal checks as well as comparison with experiment. The internal checks include consistency of results when increasing the number of periodic directions (from 0D to 1D, 2D, 3D), comparison with numerical differentiation, and a test of the sum rule for derivatives of the polarizability tensor. The choice of basis set as well as the Hamiltonian is also studied. Simulated Raman spectra of α-quartz and of the UiO-66 Metal-Organic Framework are compared with the experimental data.

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          Author and article information

          Journal
          J Chem Phys
          The Journal of chemical physics
          AIP Publishing
          1089-7690
          0021-9606
          Oct 28 2013
          : 139
          : 16
          Affiliations
          [1 ] Dipartimento di Chimica, Università di Torino and NIS-Nanostructured Interfaces and Surfaces - Centre of Excellence, Via P. Giuria 7, 10125 Torino, Italy.
          Article
          10.1063/1.4824443
          24181999
          92a8c3b2-19e9-49de-ac09-0b666bfb8898
          History

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