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Andriy Samsonyuk and Christoph Scheurer Configuration space partitioning and matrix buildup scaling for the vibrational configuration interaction method Journal of Computational Chemistry 34

Version of Record online: 31 AUG 2012 | DOI: 10.1002/jcc.23101

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The scaling of several well-known as well as new approximation schemes for the vibrational CI-matrix is studied systematically for a few model molecules. A combination of approximations (‘δ’) is shown to reduce the dimension of the VCI matrix as well as its buildup scaling considerably w.r.t. the generic case (‘α’), without noticeable accuracy loss for its low-lying eigenstates which are relevant for many vibrational spectroscopy techniques.

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