FHI-vibes: Ab Initio Vibrational Simulations
نویسندگان
چکیده
منابع مشابه
Simulations of vibrational spectra from classical trajectories: calibration with ab initio force fields.
An algorithm allowing simulating vibrational spectra from classical time-dependent trajectories was applied for infrared absorption, vibrational circular dichroism, Raman, and Raman optical activity of model harmonic systems. The implementation of the theory within the TINKER molecular dynamics (MD) program package was tested with ab initio harmonic force fields in order to determine the feasib...
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ژورنال
عنوان ژورنال: Journal of Open Source Software
سال: 2020
ISSN: 2475-9066
DOI: 10.21105/joss.02671