Does MLAtom still support the two photon absorption cross section (https://xacs.xmu.edu.cn/docs/mlatom/cl_manual_simulations.html#two-photon-absorption-cross-sections) ?
I couldn’t get it to run with the input script:
MLTPA
SMILESfile='Oc1c(S)cc(Br)cc1Br'
auxfile='600,600,40.9'
Error message:
<!> At least one task should be requested <!>