By choosing an optimal sampling sphere, we can more than halve the error, while increasing the computation time by around 20 percent, when comparing the case 𝜆 = 1.6 with 𝜆 = 1.1 (close to 𝑟 min ). In most cases, it will be an acceptable trade-off. However, in a case where the computation time is crucial, like in a rapid screening, the optimal choice might not be to increase the sampling sphere at 𝜆 = 1.6 but to have it lower at 𝜆 = 1.4 or 𝜆 = 1.2,