Transmission Spectra of Two probe model

[kumar]

Hi I am new user to ATK-VNL

I have some questions related to your tutorial for molecular devices:

1. How to calculate Sulphur charge and conductance in terms of G0 by calculating transmission spectra of two probe model

2. How to calculate orbital energy by calculating MPSH


THe same parameters are also calculated in the article for your reference:

(Single molecule electron transport junctions: Charging and geometric effects on conductance

J. Chem. Phys. 125, 174718 (2006)

[kstokbro]

Try the tutorial:
http://www.quantumwise.com/documents/tutorials/latest/MolecularDevice/index.html/
it should answer your questions

[kumar]

How to make benzene with different anchoring groups dithiocarboxylate and thiol group geometry in builder regarding two probe molecular junction??

kindly help me!