One of the central challenges of computational molecular investigation is the solution of the
time-independent, nonrelativistic BornÀ Oppenheimer electronic Schrödinger equation. For …

The last three decades have seen dramatic progress in the development and application of
ab initio quantum chemical methods. The binding energies and thermodynamic properties of …

GoodVibes is an open-source Python toolkit for processing the results of quantum chemical
calculations. Thermochemical data are not simply parsed, but evaluated by evaluation of …

The chemical modeling of combustion treats the chemical conversion of hundreds of species
through thousands of reactions. Recent advances in theoretical methodologies and …

The current state of the art in wavefunction-based electronic structure methods is illustrated
via discussions of the most important effects incorporated into a selection of high-accuracy …

New correlation consistent basis sets based on pseudopotential (PP) Hamiltonians have
been developed from double-to quintuple-zeta quality for the late alkali (K–Fr) and alkaline …

Electronic structure methods for molecular systems rely heavily on using basis sets
composed of Gaussian functions for representing the molecular orbitals. A number of …

A primary goal of metabolomics studies is to fully characterize the small-molecule
composition of complex biological and environmental samples. However, despite advances …

In an attempt to extend the applicability of the W1 and W2 ab initio computational
thermochemistry methods, we propose explicitly correlated versions thereof, denoted W1 …

The choice of basis set in quantum chemical calculations can have a huge impact on the
quality of the results, especially for correlated ab initio methods. This article provides an …