Rotational spectroscopy is the technique of choice for investigating molecular structures in
the gas phase. Indeed, rotational constants are strongly connected to the geometry of the …

There is increased recognition by the world's scientific, industrial, and political communities
that the concentrations of greenhouse gases in the earth's atmosphere, particularly CO2, are …

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

We present two new hybrid meta exchange-correlation functionals, called M06 and M06-2X.
The M06 functional is parametrized including both transition metals and nonmetals, whereas …

A new hybrid exchange–correlation functional named CAM-B3LYP is proposed. It combines
the hybrid qualities of B3LYP and the long-range correction presented by Tawada et al.[J …

The random-phase approximation (RPA) as an approach for computing the electronic
correlation energy is reviewed. After a brief account of its basic concept and historical …

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 …

Correlation consistent basis sets for accurately describing core–core and core–valence
correlation effects in atoms and molecules have been developed for the second row atoms …

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 modifications of Gaussian-4 (G4) theory [LA Curtiss et al, J. Chem. Phys. 126, 084108
(2007)] are presented in which second-and third-order perturbation theories are used in …