A summary of the technical advances that are incorporated in the fourth major release of the Q-CHEM quantum chemistry program is provided, covering approximately the last seven years. These includeâ€¦ (More)

extension of the previous work, A fast and accurate numerical method for solving the three-dimensional Euler equations is applied to cascade calculation. Test cases of a VKI turbine cascade and a lowâ€¦ (More)

How to describe nondynamic electron correlation is still a major challenge to density functional theory (DFT). Recent models designed particularly for this problem, such as Becke'05 (B05) andâ€¦ (More)

In a recent letter [E. Proynov, Y. Shao, and J. Kong, Chem. Phys. Lett. 493, 381 (2010)], Becke's B05 model of nondynamic electron correlation in density functional theory was implementedâ€¦ (More)

We implement and compute the density functional nonadditive three-body dispersion interaction using a combination of Tang-Karplus formalism and the exchange-dipole moment model of Becke and Johnson.â€¦ (More)

Density functional theory (DFT) is widely applied in chemistry and physics. Still it fails to correctly predict quantitatively or even qualitatively for systems with significant nondynamicâ€¦ (More)

Becke's B05 method for nondynamic correlation is simplified for self-consistent implementation. An alternative form is proposed for the nondynamic correlation factors that do not require solving aâ€¦ (More)

In quantum chemistry applications the computation of analytical integrals with Gaussian basis functions such as electron repulsion integrals is often the rate-determining step. In this work weâ€¦ (More)