The configuration interaction (CI) method is a general procedure to compute approximate
solutions to the electronic Schrödinger equation. The wave function is written as a linear …

This Perspective revisits Charles Coulson's famous statement from 1959 “give us insight not
numbers” in which he pointed out that accurate computations and chemical understanding …

A highly accurate, global dipole moment surface (DMS) is calculated for the water molecule
using ab initio quantum chemistry methods. The new surface is named LTP2011 and is …

We explore the concept of seniority number (defined as the number of unpaired electrons in
a determinant) when applied to the problem of electron correlation in atomic and molecular …

Community efforts in the computational molecular sciences (CMS) are evolving toward
modular, open, and interoperable interfaces that work with existing community codes to …

Abstract The current Active Thermochemical Tables (ATcT) results for the bond dissociation
energies of the homonuclear diatomics H 2, C 2, N 2, O 2, and F 2 are reported and …

Accurate ab initio potential energy curve of O2⁠. II. Core-valence correlations, relativistic
contributions, and vibration-rotation spectrum | The Journal of Chemical Physics | AIP Publishing …

To uncover the way Hartree–Fock exchange brings static correlation error into hybrid Kohn–
Sham density functional theory, we compare the potential energy curves of four diatomic …

We formulated and implemented a perturbative triples correction for the state-specific
multireference coupled cluster approach with singles and doubles suggested by Mukherjee …

A method is given for the a priori assessment of those terms in a configuration interaction
expansion that can be deleted if a given error in the energy is tolerated. The truncations are …