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two photon absorption cross section #45

@renjieli08

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@renjieli08

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 <!>

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