MNDO99 and N2

[tobigithub]

Hi,
I was wondering what the correct settings for MNDO99 and N2 are? I used these, according to the documentation:

>mndo
>cid
>iatom n2
>elab 40
>maxcoll 6
>noesi

Is that already implemented? I can run the MD steps and prep step, but not the actual production run it stops with:

Exit: CID with MNDO99 only with N2

Thanks
Tobias

[JayTheDog]

This was a bug where the N2 molecule was given the wrong index number. Fixed with the QCxMS 5.1.0 release. Thanks for bringing this up!

[tobigithub]

Thank you.
Tobias