How can I calculate molecular orbitals for free molecules without electrodes?

[Jin-Kyu Choi]

Dear all,

I have seen from several papers that the authors compared molecular orbitals (probably MPSH) of the molecule in a junction with bulk electrodes and its free molecule without the electrodes (orbital energies and shapes).

Using ATK package, is it also possible?

I would like to ask your kind answer.

Thank you very much.

[Anders Blom]

Sure, you can study isolated molecules with ATK as well. In the Builder for instance you can take a molecule from the Database, send it to the Script Generator, choose the methods, and include a Molecular Spectrum analysis.