Perspective: Computing (ro-)vibrational spectra of molecules with more than four atoms.

Abstract

In this perspective, I review methods for computing (ro-)vibrational energy levels and wavefunctions of molecules with more than four atoms. I identify three problems one confronts (1) reducing the size of the basis; (2) computing hundreds of eigenvalues and eigenvectors of a large matrix; (3) calculating matrix elements of the potential, and present ideas that mitigate them. Most modern methods use a combination of these ideas. I divide popular methods into groups based on the strategies used to deal with the three problems.