Question on Transmission Paths

[kaypu]

Dear QuantumWise staff:
I have read the paper exploring local currents in molecular juctions. http://www.nature.com/nchem/journal/v2/n3/pdf/nchem.546.pdf

As the author said, the local currents could divide into sigma and pi systems, how could i do the same thing in ATK?

Thanks

[Petr Khomyakov]

You can use Transmission Pathways for that, see https://docs.quantumwise.com/manual/Types/TransmissionPathways/TransmissionPathways.html.

[kaypu]

Thank you Petr Khomyakov
Maybe I didn't make it clear. In the paper, the local current (transmission paths) can be devided into two parts, σ and π components (as shown in the attachment). In ATK, as far as i know, it only calculated the total local current(transmission paths). how could i devide the total local current into two parts (σ and π local current)?

[Petr Khomyakov]

I am not aware of such a feature in QuantumATK that can do this separation automatically, even so it might be possible to do this through scripting.

[kaypu]

Thank you for the reply
Could you offer us a Script file that could devide the total local current into two parts (σ and π local current)

[Petr Khomyakov]

I cannot offer you a script, but I can post it as an idea for developers to possibly implement such a feature in the future releases.

[kaypu]

thank you