Hello everyone,

I need to calculate some properties of the lignin molecule (likely using a simplified model of lignin). I have access to a server with Quantum Espresso. Would it be feasible to model the organic molecule using a graphical interface similar to GaussView, and then export the coordinates to be used in a cubic cell in Quantum Espresso?

Also, I have some doubts about the efficiency of the QE code with the plane wave approach for organic molecules with high localized orbitals.

Hopefully, those of you with more experience in this matter can give me some advice.

Thank you