A virtual screening approach for electronic properties of conjugated organic materials using semi-empirical molecular orbital theory

► Semi-empirical molecular orbital PM6 method can be used to screen OLED materials for desired optical properties prior to actual experimentation or more accurate TDDFT calculations. ► Using experimental or accurate theoretical data from a small molecule in a class of OLED, optical properties for other larger molecules in such class can be estimated quickly and accurately using the PM6 method. ► Error analyses demonstrate that this shifted PM6 method is cost-effective with reasonable accuracy compared to the TDDFT method.