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Development of local Coupled Cluster response methods for high-spin open-shell molecules

URN to cite this document:
urn:nbn:de:bvb:355-epub-383821
DOI to cite this document:
10.5283/epub.38382
David, David
Date of publication of this fulltext: 10 Feb 2020 08:55


Abstract (English)

A local multistate response method for the description of high-spin open-shell molecules is presented. Going from a ROHF-MO basis to semi-canonical basis, enables the building of the effective singles eigenvalue problem. Further the Laplace-transform trick allows for an efficient way to calculate the doubles vector of the Jacobian in local basis. An energy based criterion to restrict the ...

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Translation of the abstract (German)

Es wird eine lokale multistate Response Methode zur Beschreibung von offenschaligen high-spin Molekülen präsentiert. Durch den Übergang von der ROHF-MO Basis in die semikanonische Basis, wird das Bilden des effektiven Singles-Eigenwert-Problems ermöglicht. Die Laplace-Transformation ermöglicht eine effiziente Berechnung des Doubles Vektors der Jakobi-Matrix in einer lokalen Basis. ...

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