internal isotope error 2

qcxms / PlotMS

Plot program for QCxMS spectrum plotting

GNU Lesser General Public License v3.0

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internal isotope error 2 #15

Closed RarrugasTetra closed 2 years ago

RarrugasTetra commented 2 years ago

Dear Developers, I am getting the "internal isotope error 2" when trying to process results containing Ni atom. Sincerely, Yury

RarrugasTetra commented 2 years ago

Just in case, the molecule contains atoms H, B, C and Ni. I've just checked simple pentaborane B5H9 and PlotMS gives the same error. However, simulations for some other molecules (H2O, ClCH2-CH2OH from examples) are working fine.

RarrugasTetra commented 2 years ago

Ok, I've solved the problem and committed changes, see Pull requests.