In a recent article, we showed that configuration interaction singles (CIS) has a systematic bias against charge-transfer (CT) states: CT vertical excitation energies are consistently too high (by 1-2 eV) as compared with non-CT energies [J. E. Subotnik, J. Chem. Phys. 137, 071104 (2011)]. We now show that this CIS error can be corrected approximately by performing a single Newton-Raphson step ...

A theoretically consistent approach to the calculation of the Coulomb correlation corrections to the single–particle energies is presented. New contributions to the single–particle energies previously overlooked in the literature are now identified and taken into account. We show that the interplay between the Coulomb interaction and the strong interaction, which is enhanced in the nuclear surf...

The application domain of accurate and efficient CE-B3LYP and CE-HF model energies for intermolecular interactions in molecular crystals is extended by calibration against density functional results for 1794 molecule/ion pairs extracted from 171 crystal structures. The mean absolute deviation of CE-B3LYP model energies from DFT values is a modest 2.4 kJ mol-1 for pairwise energies that span a r...

Cosmic ray events above 10eV are on the verge of confronting fundamental particle physics. The neutrino is the only candidate primary among established particles capable of crossing 100 Mpc intergalactic distances unimpeded. We argue that consistency with the Standard Model at low energies, together with large interactions at high energies, directly indicates new physics of massive spin-2 excha...

On the basis of exact values of atomic localization energies and ortho-localization energies, the validity of the theory of A. Pullman and B. Pullman was investigated concerning the relation between the electronic structure and carcinogenic effect of aromatic hydrocarbons. The application of exact values of localization energies has led to almost the same results as obtained by the Pullmans. By...

We calculate the shadowing effect in nuclear photoabsorption at low photon energies (1-3 GeV) within a multiple scattering approach. We avoid some of the high energy approximations that are usually made in simple Glauber theory like the narrow width and the eikonal approximation. We find that the main contribution to nuclear shadowing at low energies stems from ρ0 mesons with masses well below ...

The SLAC A-Line, originally developed to transport electron beams to experiments in End Station A at energies up to 25 GeV, is being upgraded to support a revived fixed target program. In this paper we discuss a proposed new configuration that will transport beams at energies up to 50 GeV. Implementation of this configuration will require the addition of several magnets, the replacement of powe...