[Pw_forum] homo and lumo

[Louis Fry-Bouriaux]

Hi Zahra,


   I do not have much experience with QE myself, and have very little knowledge of what you are trying to do, but I would suggest trying to find papers and online resources that treat this problem in some way or other.


  After a quick search I found this study that made use of QE:

   https://arxiv.org/pdf/0809.0630.pdf


  Perhaps more relevant to your particular requirements is this:

   https://arxiv.org/pdf/1610.09046.pdf


I'm honestly not sure if this will help at all but these seem to go in the direction you wish. Maybe look at the use of Wannier functions, and try to find existing CO studies of the HOMO and LUMO.


Kindest regards,

Louis

________________________________
From: pw_forum-bounces at pwscf.org <pw_forum-bounces at pwscf.org> on behalf of zahra krim <zahrakrim at outlook.fr>
Sent: 12 February 2017 15:35:56
To: pw_forum at pwscf.org
Subject: [Pw_forum] homo and lumo

Dear,

I am a beginner student with  quantum espresso code, I would like to study the boundary orbitals of the molecule of CO, I would be grateful if anyone can help me to show the steps to follow in order to study the HOMO and LUMO of carbon monoxide;

Cordially
K.zahra
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