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The absorption and emission spectra for a series of substituted 1,3-diphenyl-5-pyrene-2-yl-4,5-dihydro-1H-pyrazole (DPPyP) molecules are computed by TDDFT methods. The solvent effect is modeled using the self-consistent reaction field (SCRF) method with Tomasi's polarized continuum model (PCM). The ground-state geometries were optimized by the Hartree–Fock method with the 6-31G basis set (and also with 3-21G* for molecule A) (HF/6-31G), and the lowest singlet excited-state geometries were optimized at the ab initio CIS level with the 6-31G basis set (CIS/6-31G). The calculated results indicate that the TDDFT method can reproduce the experimental values. We consider the effects of different basis sets on the optimization of the ground-state geometries. Specially, some insights on the differences observed for these compounds in changing the substituted donors (H, CH3, and NH2) and acceptor group (CN) are given; the results indicate that introduction of the donor groups will lead emission to be red-shifted, while introduction of the acceptor will induce the emission to be blue-shifted, which provides useful information for modulating light-emitting material colors. [ABSTRACT FROM AUTHOR]