Relativistic Hamiltonians for Chemistry: A Primer

Entering Dirac territory: This Minireview provides a guide to two‐ and four‐component relativistic Hamiltonians for use in quantum chemistry with particular emphasis on the recently developed eXact two‐component (X2C) Hamiltonian.

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Bibliographische Detailangaben
Veröffentlicht in:	Chemphyschem 2011-12, Vol.12 (17), p.3077-3094
1. Verfasser:	Saue, Trond
Format:	Artikel
Sprache:	eng
Schlagworte:	ab initio calculations Chemical Sciences Chemistry density functional calculations electronic structure Exact sciences and technology General and physical chemistry General. Nomenclature, chemical documentation, computer chemistry or physical chemistry relativistic quantum chemistry Theoretical and theoretical chemistry Theory of reactions, general kinetics. Catalysis. Nomenclature, chemical documentation, computer chemistry
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Beschreibung
Zusammenfassung:	Entering Dirac territory: This Minireview provides a guide to two‐ and four‐component relativistic Hamiltonians for use in quantum chemistry with particular emphasis on the recently developed eXact two‐component (X2C) Hamiltonian.
ISSN:	1439-4235 1439-7641
DOI:	10.1002/cphc.201100682