Simulating X-ray photoelectron spectra with strong electron correlation using multireference algebraic diagrammatic construction theory

Abstract

We present a new theoretical approach for the simulations of X-ray photoelectron spectra of strongly correlated molecular systems that combines multireference algebraic diagrammatic construction theory (MR-ADC) [J. Chem. Phys., 2018,...

Correction: Simulating X-ray photoelectron spectra with strong electron correlation using multireference algebraic diagrammatic construction theory

“…Shortly after the publication of our paper, 1 we discovered an error in the implementation of core–valence separation (CVS) for the single-reference algebraic diagrammatic construction (SR-ADC) methods, which incorrectly excluded the contributions from the core–core–external excitations in the effective Hamiltonian matrix M (denoted as | ϕ a IJ 〉 in Fig. 2 of ref.…”

“…2 of ref. 1, where I and J correspond to the CVS orbitals and a labels an external orbital). The multireference ADC (MR-ADC) results were not affected by this error.…”

“…Importantly, correcting for the error does not change the main conclusions of our paper. 1 We provide a short summary of the changes in the CVS-SR-ADC results below. In short, we replace Tables 1 and 2, as well as Fig.…”

“…In short, we replace Tables 1 and 2, as well as Fig. 3, 5, 6, 8 and 12 in the original article 1 with the corresponding Tables and Figures provided in this Correction. Changes in the CVS-SR-ADC results in the ESI are highlighted in dark green color.…”

Quantifying and reducing spin contamination in algebraic diagrammatic construction theory of charged excitations

“…Spin contamination can be mitigated using a variety of theoretical approaches including coupled cluster theory (in its state-specific 19,20 or equation-of-motion [19][20][21][22][23][24][25] formulation), orbital-optimized methods, [26][27][28][29][30][31][32][33][34][35][36][37] and multireference theories. [38][39][40][41][42][43][44][45][46][47][48][49][50][51] A common problem of these approaches is a high computational cost that limits their applicability to small open-shell molecules.…”