Journal
MENDELEEV COMMUNICATIONS
Volume 18, Issue 5, Pages 265-267Publisher
ELSEVIER
DOI: 10.1016/j.mencom.2008.09.013
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Funding
- US National Science Foundation [CCF 0740344]
- Russian Foundation for Basic Research [06-03-32557-a]
- US DOE NERSC
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In certain cases for conjugated molecules, which can often be found in several conformations close in energy, hyperpolarizabilities of the rotamers differ by less than 20%, which is comparable to uncertainty in experimental data and this makes it possible to consider only one representative conformation in the process of computational design.
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