We review the current status of quantum chemistry as a predictive tool of chemistry and
molecular physics, capable of providing highly accurate, quantitative data about molecular …

The highly accurate calculation of molecular electronic structure requires the expansion of
the molecular electronic wavefunction to be as nearly complete as possible both in one-and …

The efficient implementation of electronic structure methods is essential for first principles
modeling of molecules and solids. We present here a particularly efficient common …

Chemical understanding is driven by the experimental discovery of new compounds and
reactivity, and is supported by theory and computation that provide detailed physical insight …

The Gaussian-4 theory (G4 theory) for the calculation of energies of compounds containing
first-(Li–F), second-(Na–Cl), and third-row main group (K, Ca, and Ga–Kr) atoms is …

A parallel implementation of the spin-free one-electron Douglas–Kroll–Hess (DKH)
Hamiltonian in NWChem is discussed. An efficient and accurate method to calculate DKH …

Two new schemes for computing molecular total atomization energies (TAEs) and/or heats
of formation (ΔH f∘) of first-and second-row compounds to very high accuracy are …

Although supramolecular chemistry and noncovalent interactions are playing an
increasingly important role in modern chemical research, a detailed understanding of …

The G2/97 test set [J. Chem. Phys. 106, 1063 (1997)] for assessing quantum chemical
methods used to predict thermochemical data is expanded to include 75 additional …

The leading cause of error in standard coupled cluster theory calculations of thermodynamic
properties such as atomization energies and heats of formation originates with the truncation …