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

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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 ...


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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