Abstract
The working equations for the calculation of mixed second- and third-order energy derivatives in the framework of auxiliary density functional theory are presented. The perturbations with respect to nuclear displacements and external homogeneous electric field components are calculated with auxiliary density perturbation theory. The presented energy derivative working equations were implemented in deMon2k and validated by vibrational spectra simulations within the double harmonic approximation. The effect of the auxiliary functions on the IR and Raman spectra simulation were analysed for the C60 fullerene. As applications, vibrational spectra of icosahedral carbon fullerenes with up to 540 atoms are calculated without employing symmetry constraints.
GRAPHICAL ABSTRACT
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Disclosure statement
No potential conflict of interest was reported by the authors.
Notes
† This work is dedicated to the memory of Prof. Dr. Dieter Cremer, an outstanding scientist and wonderful colleague.