This review focuses on the calculation of rovibrational energies of polyatomic molecules
using the code MULTIMODE. This code, which uses normal coordinates and a hierarchical n …

In this article, we review state-of-the-art methods for computing vibrational energies of
polyatomic molecules using quantum mechanical, variationally-based approaches. We …

Interest in the vibrational motion of molecules is pervasive in chemistry. Ourview of this
motion is based on the Born-Oppenheimer approximation which separates themotion of the …

We report calculations of the vibrational energies of CO–Cu (100) using a new code to
perform vibrational self-consistent field (VSCF) and state-mixing calculations for many-mode …

We describe extensions and tests of the code “multimode” which does vibrational self-
consistent field method (VSCF) and two types of state-mixing (denoted VSCF-CI and V-CI) …

The theory and first implementation of a vibrational coupled cluster (VCC) method for
calculations of the vibrational structure of molecules is presented. Different methods for …

Vibrational energy levels, wave functions, and ir absorption intensities are computed for
(H2O) n clusters with n= 2, 3, 4, and 5. The calculations were carried out by the vibrational …

We present a general variational method to calculate vibrational energy levels of polyatomic
molecules without dynamical approximation. The method is based on a Lanczos algorithm …

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 …

11. SCF Method for Vibrational Energy Levels and the Choice of Coordinates A. Quantum-
Mechanical and Semiclassical SCF B. SCF for Different Coordinate Systems C. Optimal …