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What software currently can be accessibly used to calculate collision cross section using the geometries obtained from DFT? In my case, Q-Chem is used for geometry optimization.

The goal is to compute cross-section which can be compared with CCS (collisional cross-section) obtained from Ion Mobility Mass Spectrometry experiments where gases like N2, Ar or He could be used. I found relevant papers in Organometallics and PCCP as examples of calculations of CCS.

I'm aware of iMos, but I haven't tested it yet. Is there any other software which is capable of performing this calculation?

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  • $\begingroup$ +1. Just added some tags since this is asking for a software-recommendations question. Would "cross-section" be an appropriate tag instead of the more specific "collisional-cross-section" ? $\endgroup$ Commented Aug 22, 2020 at 14:34
  • $\begingroup$ @NikeDattani, could you please review edited question? I have also added two references for papers where such calculations were accomplished. $\endgroup$ Commented Aug 23, 2020 at 16:10
  • $\begingroup$ Sorry for not replying to your last comment, I don't know how I missed it. Can you tell us what specific molecules or atoms are colliding with N2, Ar or He? $\endgroup$ Commented Sep 6, 2020 at 3:12
  • $\begingroup$ They are small organic and organometallic molecules: small peptides, purely organic substances, transition metal complexes, etc. $\endgroup$ Commented Sep 7, 2020 at 6:49
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    $\begingroup$ Most of the time if something is available for linux, you can get it running in macOS in my experience. Optionally, replace the other software that is a problem in this case, the macOS :) $\endgroup$ Commented Sep 13, 2020 at 0:17

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iMos

iMos is Ion Mobility Software based on MATLAB parallelized code that can model Collisional Cross-Section. Tool is available for macOS, Linux and Windows and developed by Carlos Larriba-Andaluz. Installer, code comments and tutorials can be found here.

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