[Pw_forum] homo and lumo

[Ari P Seitsonen]

Dear K Zahra (next time with the affiliation, please :)

   What properties of the HOMO and LUMO do you want to study? Eigenvalues, 
how they look like, their reactivity, ...? The eigenvalues you can get 
with 'pw.x' (for LUMO you need to include some unoccupied/virtual 
orbitals), the wave functions with 'pp.x'. If you go for the Wannier 
functions, please notice that CO has a double bond, and there is some 
ambiguity in the localisation of the Wannier functions ("banana bonds"), 
so in that case I would think twice before using them - and actually they 
are not for you, because via the localisation all the occupied orbitals 
are mixed, so there is no longer "HOMO" when using them.

     Greetings from Tarragona,

        apsi

-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
   Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
     Ecole Normale Supérieure (ENS), Département de Chimie, Paris
     Mobile (F) : +33 789 37 24 25    (CH) : +41 79 71 90 935


On Sun, 12 Feb 2017, zahra krim wrote:

> 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
> 
>