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On the approximation of the similarity-transformed Hamiltonian in single-reference and multireference coupled cluster theory

✍ Scribed by Francesco A. Evangelista; Jürgen Gauss


Book ID
116361842
Publisher
Elsevier Science
Year
2012
Tongue
English
Weight
396 KB
Volume
401
Category
Article
ISSN
0301-0104

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The impact of the choice of molecular orbital sets on the results of Ž . single-reference-state coupled-cluster CC methods was studied for the H4 model. This model offers a straightforward way of taking into account all possible symmetry-adapted orbitals. Moreover, the degree of quasi-degeneracy of