The theory and an implementation of the solvent contribution to the cubic response function for the polarizable continuum model for multiconfigurational self-consistent field wave functions is presented. The excited-state polarizability of benzene, para-nitroaniline, and nitrobenzene has been obtained from the double residue of the cubic response function calculated in the presence of an aceton...

Effect of electronegative substituents on ring opening of [2.2.2]propellane was examined by quantum chemical calculations at CASSCF and CASPT2 level of theory. Comparison of the results with those obtained with MR-AQCC calculations indicated that calculations beyond CASSCF level were needed for reliable description of the process. Calculations show a strong effect of fluorination on the central...

Density functional calculations have been performed on the excited states of Cr(CO)6. In contrast to the generally accepted assignment of the spectrum by Gray and Beach1,2 but in agreement with recent CASSCF/CASPT2 calculations by Pierloot et al.3 we find the low-intensity absorption at the low-energy side of the first charge-transfer (CT) band not to be due to ligand-field (LF) excited states,...

We propose simple randomized strategies for sequential prediction under imperfect monitoring, that is, when the forecaster does not have access to the past outcomes but rather to a feedback signal. The proposed strategies are consistent in the sense that they achieve, asymptotically, the best possible average reward. It was Rustichini [11] who first proved the existence of such consistent predi...

We propose simple randomized strategies for sequential prediction under imperfect monitoring, that is, when the forecaster does not have access to the past outcomes but rather to a feedback signal. The proposed strategies are consistent in the sense that they achieve, asymptotically, the best possible average reward. It was Rustichini [11] who first proved the existence of such consistent predi...

Following our previous work on the solvent-response of uncharged diblock copolymer brushes (D. Meng and Q. Wang, J. Chem. Phys. 130, 134904 (2009)), we have performed continuum self-consistent field calculations to study the response (i.e., changes of brush height and surface-layer composition) of diblock brushes with only one block charged to various external stimuli, including solvent selecti...

The accurate ab initio quantum chemical (QM) method multiconfigurational second-order perturbation (CASSPT2)/complete active space self-consistent field (CASSCF) has been used in conjunction with molecular mechanics (MM) procedures to compute molecular properties and photoinduced reactivity of DNA/RNA nucleobases (NABs) in isolation and within a realistic environment, in which the double helix ...

The charge loss due to initial recombination was measured for various therapy level ionization chamber types. Different methods were applied. Measurements were performed in Co beams, pulsed high-energy photon beams and pulsed high-energy electron beams. The results are mutually consistent within less than 0.05 %. Within this uncertainty initial recombination and diffusion do not depend on the r...

We propose simple randomized strategies for sequential prediction under imperfect monitoring, that is, when the forecaster does not have access to the past outcomes but rather to a feedback signal. The proposed strategies are consistent in the sense that they achieve, asymptotically, the best possible average reward. It was Rustichini [11] who first proved the existence of such consistent predi...