Development of a computational protocol for predicting the first hyperpolarizability of coumarin dyes

Nonlinear optical materials support smart city infrastructure.
Organic dyes can be used in Grätzel solar cells.
The first hyperpolarizability is very sensitive in experimental and theoretical measurements, so the search for a valid computational protocol is extremely important.
The proposed basis function has a high cost benefit and proved to be excellent for the calculation of nonlinear optical properties for the coumarin family.
The protocol proposed in the result should be tested and validated for other chromophore families.