Benchmark of Excitation Energy Shifts from Frozen-Density Embedding Theory: Introduction of a Density-Overlap-Based Applicability Threshold
Author:
Affiliation:
1. Department of Physical Chemistry, University of Geneva, Geneva, Switzerland
2. Interdisciplinary Center for Scientific Computing, University of Heidelberg, Heidelberg, Germany
Funder
Schweizerischer Nationalfonds zur F?rderung der Wissenschaftlichen Forschung
Deutsche Forschungsgemeinschaft
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.8b00201
Reference69 articles.
1. Frozen density functional approach for ab initio calculations of solvated molecules
2. Embedding a multideterminantal wave function in an orbital-free environment
3. Orbital-free effective embedding potential: Density-matrix functional theory case
4. Accurate ab initio energetics of extended systems via explicit correlation embedded in a density functional environment
5. Embedded density functional approach for calculations of adsorption on ionic crystals
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