Relation between different variants of the generalized Douglas-Kroll transformation through sixth order
Journal of Chemical Physics, ISSN: 0021-9606, Vol: 120, Issue: 16, Page: 7307-7313
2004
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Article Description
The Douglas-kroll (DK) transformation were extended to the sixth order using computer algebra algorithms to investigate the relations between different variants. It was observed that the differences between various choices for the generalized DK transformation are almost negligible when compared to the improvement obtained by including the next order. It was shown how at a given order, different variants of DK Hamiltonians are related and various choices of the generalized transformations were examined numerically for the ground states of the one-electron atom ions. The results show that fifth- and sixth-order DK results are insensitive to the parameterization for the unitary transformation steps involved in the DK procedure.
Bibliographic Details
AIP Publishing
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