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Accurate Prediction of Core Properties for Chiral Molecules using Pseudo Potentials
Pseudo potentials (PPs) constitute perhaps the most common way to treat relativity, often in a formally non-relativistic framework, and reduce the electronic structure to the chemically relevant part. The drawback is that orbitals obtained in this picture (called pseudo orbitals (POs)) show a redu...
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| Format: | Dissertation |
| Idioma: | anglès |
| Publicat: |
Philipps-Universität Marburg
2018
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| Accés en línia: | PDF a text complet |
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