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 / [email protected] / 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
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