An obstacle to obtaining vibrational frequencies of large molecules via second-order Møller—
Plesset (MP2) theory has been the need to store transformed electron repulsion integral …

1. Introduction The most widely used theory of molecular vibrations is un-doubtedly the
method of normal modes. 1 In this approach, the potential energy of the system under …

The global minimum on the water trimer potential energy surface has been investigated by
means of second-order Mo” ller-Plesset (MP2) perturbation theory employing the series of …

We describe a full-dimensional, flexible potential energy surface for arbitrary numbers of
water monomers built from ab initio 2-and 3-body potentials. These potentials are each …

Small water clusters have been the subject of numerous ex-perimental and theoretical
studies. The lowest energy structures of the water dimer and trimer are well established from …

We here present new diagnostics for coupled-cluster and Møller–Plesset perturbation
theory, readily computed from the single substitution amplitudes in the coupled-cluster …

The potential energy surface of methanol trimer has been studied through the use of high-
level ab initio calculations and density functional methods. The geometries have been …

The nature of vibrational anharmonicity has been examined for the case of small water
clusters using second-order vibrational perturbation theory (VPT2) applied on second-order …

Using a Lagrangian-based approach, we present a more elegant derivation of the equations
necessary for the variational optimization of the molecular orbitals (MOs) for the coupled …

Geometry optimizations, rearrangement mechanisms, reaction pathways, spectral
intensities, and tunneling splittings are reported for the water trimer at various levels of …