Analytical infrared intensities for periodic systems with local basis sets
نویسندگان
چکیده
منابع مشابه
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.
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. ...
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ژورنال
عنوان ژورنال: Physical Review B
سال: 2008
ISSN: 1098-0121,1550-235X
DOI: 10.1103/physrevb.77.165131