The paper describes methods and fast computational algorithm for building effective
Hamiltonians in molecular physics using perturbative approach. Separations of fast and …

We present a general formulation that allows physically intuitive curvilinear internal
coordinates to be used for the calculation of potential energy expansions and generalized …

This paper presents a way of improving second‐order perturbation theory calculations by
summing contributions of uncoupled excitations to infinite order. For problems involving …

We present a potential energy surface for the HCN/HNC system which is a fit to extensive,
high quality ab initio, coupled‐cluster calculations. The new surface is an improved version …

Full-dimensional (12D) vibrational states of the methanol molecule (CH3OH) have been
computed using the GENIUSH-Smolyak approach and the potential energy surface from Qu …

Ab initio semiglobal potential energy and dipole moment hypersurfaces for the isomerising
HCN–HNC system are computed, using a grid of 242 points, principally at the all-electron cc …

Geminal diols are known to be important intermediates in atmospheric ozonolysis and the
aerosol cycle. Recently, the simplest member of this class, methanediol, was interrogated in …

A sparse linear algebra based implementation of Rayleigh–Schrödinger vibrational
perturbation theory is presented. This implementation allows for flexibility in the coordinates …

The origin of the intensity of the feature in the spectrum of liquid water near 2100 cm–1 is
investigated through calculations of the spectra of water clusters based on low-order …

Over the past few years there have been surprisingly rapid developments in the ab initio
calculation of potential energy surfaces of spectroscopic accuracy for a variety of molecules …