This chapter is meant to be a condensed (!) tutorial on the intelligent use of post-Hartree-
Fock (correlated) methods for the determination of molecular structure and spectra.'The …

The basis-set convergence of the electronic correlation energy in the water molecule is
investigated at the second-order Mo/ller–Plesset level and at the coupled-cluster singles …

A systematic series of calculations encompassing a wide range of basis sets and correlated
methods has been used to estimate the complete basis set, full CI hydrogen bond strength in …

An assortment of 1-and 2-electron water properties were extracted from a systematic
sequence of wave functions. The regularity inherent in this sequence permitted simple …

Noncovalent interactions such as hydrogen bonds, van der Waals forces, and π− π
interactions play important roles influencing the structure, stability, and dynamic properties of …

The Hartree-Fock and correlation contributions to the interaction energy of the hydrogen-
bonded complexes (HF) 2,(HCl) 2, H 2 OHF, HCNHF, and (H 2 O) 2 are computed in …

Electron Momentum Spectroscopy measures the energy-momentum density of the electrons
in atoms, molecules and solids by means of a kinematically-complete ionization reaction …

We show that a simple correlated wave function, obtained by applying a Jastrow correlation
term to an antisymmetrized geminal power, based upon singlet pairs between electrons, is …

One of the principal advantages of electron momentum spectroscopy (EMS) is that peaks in
the binding-energy spectrum can be assigned with greater certainty than in photoelectron …

Electric multipole moments of molecules are useful. On a very fundamental level they are
compact sum-maries of the molecular charge distribution (ie, the distribution of both positive …