How exactly does one compute the vibrational density of states from the output of a molecular dynamics simulation?
What is the impact of the orientation of a molecule in cartesian coordinates to molecular properties?
Where did the "Computational Chemistry Comparison and Benchmark DataBase" find its scaling factors for vibrational specra?
How to create a differential spectrum from two simulated spectra, calculated by two different basis sets?
How are molecular rotational states modeled within the Born Oppenheimer Approximation for polyatomic molecules?
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