Search results for "3406 Physical Chemistry"
showing 2 items of 2 documents
The Ground State Electronic Energy of Benzene.
2020
We report on the findings of a blind challenge devoted to determining the frozen-core, full configuration interaction (FCI) ground state energy of the benzene molecule in a standard correlation-consistent basis set of double-$\zeta$ quality. As a broad international endeavour, our suite of wave function-based correlation methods collectively represents a diverse view of the high-accuracy repertoire offered by modern electronic structure theory. In our assessment, the evaluated high-level methods are all found to qualitatively agree on a final correlation energy, with most methods yielding an estimate of the FCI value around $-863$ m$E_{\text{H}}$. However, we find the root-mean-square devia…
Strong absorption and ultrafast localisation in NaBiS2 nanocrystals with slow charge-carrier recombination.
2022
Funder: AiF Project, no: ZIM-KK5085302DF0