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The frozen-phonon method, used to calculate electron-phonon coupling effects,requires calculations of the investigated structure using atomic coordinatesdisplaced according to a certain phonon eigenmode. The process of "freezing-in"the specific phonon can bring electronic eigenstates that are energeticallyclose in energy into an anticrossing. This electronic anticrossing effect is,however, unrelated to the wanted electron-phonon coupling, and needs to beremoved. We present a procedure how to deal with these problematic anticrossingsituations and apply it to the band gap zero-point motion renormalization ofsixteen diamondoids and urotropine using different exchange correlationfunctionals. We find gap renormalizations of diamondoids in the range of 150 -400 meV and only 62 meV for urotropine due to the lone-pair character of thehighest occupied molecular orbital of the latter.

Frozen-phonon method for state anticrossing situations and its application to zero-point motion effects in diamondoids