The Direct Reaction Field approach is briefly reviewed. Preliminary reports of the calculations on solvent induced shifts in the p* ← n transition of acetone in various solvents, and the dissociation of tert-butyl chloride in water are given. q 1999 Elsevier Science B.V. All rights reserved.

1Department of Medicine, University of Western Ontario, 339 Windermere Road, London, ON, Canada N6A 5A5 2Division of Endocrinology and Metabolism, St. Joseph’s Hospital, 268 Grosvenor Street, London, ON, Canada N6A 4V2 3Department of Epidemiology and Biostatistics, McMaster University, 1280 Main Street West, Hamilton, ON, Canada L8S 4K1 4Department of Medicine, McMaster University, 1280 Main St...

We contend that the dependence of traditional density functional theory (DFT) on the one-electron density alone is both its strength and its weakness. We argue that progress beyond Kohn–Sham DFT involves the introduction of two-electron information and present intracules as a natural and concise source of this. We define special cases called the Jand K-intracules and discuss these in the contex...

We report on the implementation and initial applications of an integral-driven algorithm of the configuration-selecting multireference configuration interaction method for massively parallel architectures with distributed memory. The transition-residue based matrix element evaluation allows the treatment of Hilbert spaces of 10 determinants, correlating up to 50 electrons. We demonstrate the sc...

Systematic computational studies of the XNO (X ˆ H, F, Cl, and OH) molecular systems with complete basis set and gaussian ab initio methods were used for accurate evaluations of their enthalpies of formation, bond dissociation energies, relative energies, and activation barriers of rotation and isomerization. It was demonstrated that experimentally determined enthalpies of formation for nitroge...

The static mean polarisabilities a and polarisability anisotropies Da of nine molecules have been computed at the B3LYP level by using 6-31111G(3df,2pd), aug-cc-pVDZ and Sadlej basis sets, experimental re or optimised geometries. These molecules are either linear (CO2, CS2, OCS, HCCH) or symmetric top (CH3CCH, CH3Cl, CHCl3, CH3CN, C6H6). A statistical comparison with accurate experimental data ...

Grand canonical Monte Carlo (GCMC) simulations have been performed to investigate the localization and adsorption behavior of benzene and propylene, which are involved in the cumene synthesis process, in purely siliceous MWW zeolite (ITQ-1). From the mass clouds of GCMC simulations, it can be seen that the benzene and propylene molecules show different localization and adsorption behavior in th...

UWGSP4 is configured with a parallel architecture for image processing and a pipelined architecture for computer graphics. The system's peak performance is 1,280 MFLOPS for image processing and over 200,000 Gouraud shaded 3-D polygons per second for graphics. The simulated sustained performance is about 50% of the peak performance in general image processing. Most of the 2-D image processing fu...