Abstract
In this communication we wish to outline our implementation of the Unitary Group approach [1,2] for integral driven CI. We use the Lie Algebra of the generators of U(n) in a “brute force” manner to compute a “formula tape”. This type of approach is feasible only if the “structure” of the generator matricies is exploited by grouping the N electron basis states by harmonic levels.
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© 1981 Springer-Verlag Berlin · Heidelberg
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Robb, M.A., Hegarty, D. (1981). A Harmonic Level Approach to Unitary Group Methods in CI and Perturbation Theory Calculations. In: Hinze, J. (eds) The Unitary Group for the Evaluation of Electronic Energy Matrix Elements. Lecture Notes in Chemistry, vol 22. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-93163-5_3
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DOI: https://doi.org/10.1007/978-3-642-93163-5_3
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