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maserasgroup-repo / pyssian

Pyssian is an object oriented library for parsing Gaussian logfiles and input files which aims to facilitate the everyday scripting of computational chemists using Gaussian.

Home Page:https://maserasgroup-repo.github.io/pyssian/

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Wrong Internal Job Number

rperezsoto opened this issue · comments

commented

For GaussianOutFile objects, when parsing the output of a linked input ( a gaussian input file with multiple sequential calculations). If the last calculation is a opt + freq, formally it should be 2 different internal jobs. The Internal job number of the opt will be the correct one, but the number of the internal job associated with the final frequency calculation will not be assigned properly.