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Title:SCALAR RELATIVISTIC EQUATION-OF-MOTION COUPLED CLUSTER CALCULATIONS OF CORE-IONIZED/EXCITED STATES
Author(s):Cheng, Lan
Subject(s):Theory and Computation
Abstract:Scalar relativistic equation-of-motion coupled cluster (EOMCC) calculations of core ionization/excitation energies for a set of benchmark molecules are reported. The Arnoldi algorithm as well as the core-valence-separation (CVS) scheme have been used to expedite the convergence of the wave function for the core-ionized/excited states. Scalar relativistic effects have been accounted for using the spin-free exact two-component theory in its one-electron variant (SFX2C-1e) and their importance are assessed. Preliminary calculations of ligand core excitation spectra of transition-metal containing compounds are also presented._x000d_ _x000d_
Issue Date:6/21/2017
Publisher:International Symposium on Molecular Spectroscopy
Citation Info:APS
Genre:CONFERENCE PAPER/PRESENTATION
Type:Text
Language:English
URI:http://hdl.handle.net/2142/97024
DOI:10.15278/isms.2017.WI06
Date Available in IDEALS:2017-07-27


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