- Article
PyRAMD Scheme: A Protocol for Computing the Infrared Spectra of Polyatomic Molecules Using ab Initio Molecular Dynamics
- Denis S. Tikhonov
Here, we present a general framework for computing the infrared anharmonic vibrational spectra of polyatomic molecules using Born–Oppenheimer molecular dynamics (BOMD) with PyRAMD software. To account for nuclear quantum effects, we suggest usi...

