1.
J Chem Phys
; 154(15): 154108, 2021 Apr 21.
Artigo
em Inglês
| MEDLINE
| ID: mdl-33887935
RESUMO
In this work, we present the core-valence separation (CVS) approximation applied to unitary coupled-cluster (UCC) theory for the calculation of core-excited states and the simulation of x-ray absorption spectroscopy (XAS). Excitation energies and oscillator strengths of small- to medium-sized organic molecules have been computed using the second-order and extended second-order UCC schemes (CVS-UCC2 and CVS-UCC2-x) as well as the third-order scheme (CVS-UCC3). All results are compared to the corresponding algebraic-diagrammatic construction methods and experimental data. The agreement between CVS-UCC and experimental data demonstrates its potential as a new approach for the calculation of XAS.