Journal
MENDELEEV COMMUNICATIONS
Volume 19, Issue 6, Pages 311-313Publisher
ELSEVIER
DOI: 10.1016/j.mencom.2009.11.005
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Funding
- Russian Foundation for Basic Research [09-03-00669a]
- US National Science Foundation [CCF 0740344, CHE 0832622]
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Hyperpolarizability of conjugated molecules with relatively long pi-system (three and more double bonds in the pi-bridge) and molecular aggregates (composed of the same molecules) can be predicted at the Density Functional Theory level with the 6-31G basis set to within 5-10% (compared to 6-31+G* results), while 6-31G* and especially MIDI! basis sets are much less accurate.
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