2.3.3. Basis-Set Choice

Practical application of the methods discussed above requires making the additional choice of a basis set for the wave-function expansion, which has a direct impact on the quality of the results. In this case, again one needs to make a compromise between the computational cost and desired accuracy. Most common recent choices in ESIPT studies seem to be favoring the cc-pVTZ [91] basis set from the Dunning family on the one hand [3,33,39,40,48], and different variants of the Pople 6-311 G(d,p) [92] basis set, on the other [36,72,73]. The latter direction finds its support in a general study by Laurent et al. [93], in which the basis-set effect on vertical excitation energy calculations was investigated. On the grounds of reported results, however, it is not easy to make definite ESIPT-targeted recommendations for the basis-set choice since both system and ES-specific effects come into play [93].
