Static NLO responses of fluorinated polyacetylene chains evaluated with long-range corrected density functionals

► We describe an alternative way of designing new high-grade NLO oligomeric materials. ► The asymmetry of a unit cell arises from a suitable substitution on a symmetric π-conjugated chain. ► A particular attention is paid to the performance of long-range corrected DFT methods. ► First hyperpolarizability of PFA eicosamer is more than 5× larger than the polymeric value of PMI.