Computing vibrational spectra using a new collocation method with a pruned basis and more points than basis functions: avoiding quadrature
J Simmons, T Carrington - The Journal of Chemical Physics, 2023 - pubs.aip.org
We present a new collocation method for computing the vibrational spectrum of a polyatomic
molecule. Some form of quadrature or collocation is necessary when the potential energy …
molecule. Some form of quadrature or collocation is necessary when the potential energy …