Theoretical calculation of rotation-vibration energy levels of polyatomic molecules is a topic
with a long history, characterized by a close, symbiotic relationship with molecular …

The Lagrange-mesh method is an approximate variational method taking the form of
equations on a grid thanks to the use of a Gauss-quadrature approximation. The variational …

The “chain of spheres”(COS) algorithm, as part of the RIJCOSX SCF procedure,
approximates the exchange term by performing analytic integration with respect to the …

A novel discrete variable representation (DVR) is introduced for use as the L 2 basis of the S‐
matrix version of the Kohn variational method [Zhang, Chu, and Miller, J. Chem. Phys. 8 8 …

Developments during the last two decades in nuclear motion theory made it possible to
obtain variational solutions to the time-independent, nuclear-motion Schrödinger equation of …

An automatic procedure for the generation of potential energy surfaces based on high level
ab initio calculations is described. It allows us to determine the vibrational wave functions for …

Spectral and pseudospectral methods have become increasingly popular as higher order
methods for the solution of partial differential and integral equations (Azaïez et al. 2013). A …

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 …

The S-matrix for a scattering system provides the most detailed information about the
dynamics. In this work, we discuss the calculation of S-matrix elements for the A+ BC→ AB+ …

A new time-dependent wavepacket method is developed to study the A+ BC→ AB+ C, AC+
B reaction at the state-to-state level. The method only requires propagation of the …