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Extrapolation Methods for Improving the Convergence of Oligomer Calculations to the Infinite Chain Limit of Quasi-Onedimensional Stereoregular Polymers
[article]

2000
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arXiv
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pre-print

Quasi-onedimensional stereoregular polymers as for example polyacetylene are currently of considerable interest. There are basically two different approaches for doing electronic structure calculations: One method is essentially based on concepts of solid state theory. The other method is essentially a quantum chemical method since it approximates the polymer by oligomers consisting of a finite number of monomer units. In this way, the highly developed technology of quantum chemical molecular

arXiv:math/0004115v2
fatcat:6a76q46s5ba6dhl6shflknxh2m