QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Jin-Kyu Choi on August 26, 2013, 17:03

Title: How can I calculate molecular orbitals for free molecules without electrodes?
Post by: Jin-Kyu Choi on August 26, 2013, 17:03

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.

Title: Re: How can I calculate molecular orbitals for free molecules without electrodes?
Post by: Anders Blom on August 27, 2013, 10:13

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.