Electronic excitation energies in solution at equation of motion CCSD level within a state specific polarizable continuum model approach

Electronic excitation energies in solution at equation of motion CCSD level within a state specific polarizable continuum model approach.

We present a study of excitation energies in solution at the equation of motion coupled cluster singles and doubles (EOM-CCSD) level of theory. The solvent effect is introduced with a state specific polarizable continuum model (PCM), where the solute-solvent interaction is specific for the state of interest. Three definitions of the excited state one-particle density matrix (1PDM) are tested in...

Excited States in Solution at Eom-ccsd Level with the Polarizable Continuum Model of Solvation

Experimental benchmark data and systematic evaluation of two a posteriori, polarizable-continuum corrections for vertical excitation energies in solution.

We report the implementation and evaluation of a perturbative, density-based correction scheme for vertical excitation energies calculated in the framework of a polarizable continuum model (PCM). Because the proposed first-order correction terms depend solely on the zeroth-order excited-state density, a transfer of the approach to any configuration interaction-type excited-state method is strai...

network of phonological rules in lori dialect of andimeshk: a study within the framework of post-generative approach.

پژوهش حاضر ارائه ی توصیفی است از نظام آوایی گویش لری شهر اندیمشک، واقع در شمال غربی استان خوزستان. چهارچوب نظری این پژوهش، انگاره ی پسازایشی جزءمستقل می باشد. این پایان نامه شامل موارد زیر است: -توصیف آواهای این گویش به صورت آواشناسی سنتی و در قالب مختصه های زایشی ممیز، همراه با آوانوشته ی تفصیلی؛ -توصیف نظام آوایی گویش لری و قواعد واجی آن در چهارچوب انگاره ی پسازایشی جزءمستقل و معرفی برهم کن...

Solvation energies and electronic spectra in polar, polarizable media: Simulation tests of dielectric continuum theory

A dielectric continuum theory for the solvation of a polar molecule in a polar, polarizable solvent is tested using computer simulations of formaldehyde in water. Many classes of experiments, for example those which measure solvent-shifted vertical transition energies or electron transfer rates, require an explicit consideration of the solvent electronic polarization. Due to the computational c...