Ab initio methods of quantum chemistry are presently routinely and successfully applied to
the study of a vast range of problems of chemical interest. An important aspect of many of …

Our understanding of the electronic structure of molecules often comes from spectroscopic
investigations in which electromagnetic radiation is applied to a molecule and the scattering …

An up-to-date overview of the CFOUR program system is given. After providing a brief
outline of the evolution of the program since its inception in 1989, a comprehensive …

The Handbook of Zeolite Science and Technology offers effective analyses ofsalient cases
selected expressly for their relevance to current and prospective research. Presenting the …

Using second‐order many‐body perturbation theory [MBPT (2)] and the gauge‐including
atomic orbital (GIAO) ansatz, electron correlation effects are investigated in the calculation of …

Double hybrid density functional theory arguably sits on the seamline between wavefunction
methods and DFT: it represents a special case of Rung 5 on the “Jacob's Ladder” of John P …

Preparation, Structure, and Reactivity of 1, 3, 4-Triphenyl-4, 5-dihydro-1H-1, 2, 4-triazol-5-
ylidene, a New Stable Carbene.

The power of quantum chemistry to predict the ground and excited state properties of
complex chemical systems has driven the development of computational quantum chemistry …

Multiplicative potentials, appropriate for adding to the non-multiplicative fractional orbital
exchange term in the Kohn–Sham equations, are determined from correlated ab initio …

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 …