A program system for Self-Consistent Embedded Potentials for Ionic Crystals
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Title
A program system for Self-Consistent Embedded Potentials for Ionic Crystals
Authors
Keywords
Ionic solids, Band gaps, Ligand-field splitting, CASPT2, Ab-initio model potential
Journal
CHEMICAL PHYSICS
Volume -, Issue -, Pages 111549
Publisher
Elsevier BV
Online
2022-04-26
DOI
10.1016/j.chemphys.2022.111549
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