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- W2901306507 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." @default.
- W2901306507 created "2018-11-29" @default.
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- W2901306507 date "2018-11-22" @default.
- W2901306507 modified "2023-10-17" @default.
- W2901306507 title "Mixed second and third energy derivatives from auxiliary density perturbation theory" @default.
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- W2901306507 doi "https://doi.org/10.1080/00268976.2018.1549339" @default.
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