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Basis set and electron correlation effects on initial convergence for vibrational nonlinear optical properties of conjugated organic molecules

✍ Scribed by Torrent-Sucarrat, Miquel; Solà, Miquel; Duran, Miquel; Luis, Josep M.; Kirtman, Bernard


Book ID
111671140
Publisher
American Institute of Physics
Year
2004
Tongue
English
Weight
363 KB
Volume
120
Category
Article
ISSN
0021-9606

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We continue our development of the finite oligomer method for computing nonlinear optical properties of conjugated polymers. Using polyacetylene as an example it is shown how the effect of electron correlation on the static longitudinal hyperpolarizability can be accurately determined from calculati