Graphical abstract Molecular designing of novel low band-gap polymers is a fundamental challenge for scientists across the world. The electronic properties of the copolymers though generally intermediate between those of its components, can be fine tuned by varying the amounts and arrangements of the components in the copolymer chains. Ant algorithm has been used in combination with the simple negative factor counting (NFC) method and the inverse iteration method (IIM) to optimize the properties of model ternary copolymers of Type-II staggered. Research highlights ► Molecular designing of copolymers with tailor made conduction properties. ► Simulation of model ternary copolymers using ant algorithm, simple NFC and IIM. ► Band gap of copolymer is closest to that of lowest band gap homopolymer. ► Homopolymer having lowest IP has maximum percentage amount in optimized copolymer.