[Wien] transition state calculations
michael.gurnett at kau.se
Fri Sep 26 16:16:41 CEST 2003
Are you sure? removing 0.5 and then removing a further 0.5 would leave us
with a negatively charged crystal
----- Original Message -----
From: "Jorissen Kevin" <Kevin.Jorissen at ua.ac.be>
To: <wien at zeus.theochem.tuwien.ac.at>
Sent: Friday, September 26, 2003 3:50 PM
Subject: RE: [Wien] transition state calculations
> Would be good; but sometimes life is tough on us.
> Yes, you have to perform separate core hole calculations for all
inequivalent positions in the unit cell that you are interested in.
> By the way, add -0,5 in mixer, not 0,5.
> Alternatively, you can increase the number of valence electrons in
case.in2 by 0.5
> Good luck,
> -----Original Message-----
> From: Michael Gurnett [mailto:michael.gurnett at kau.se]
> Sent: Fri 9/26/2003 2:36 PM
> To: wien at zeus.theochem.tuwien.ac.at
> Subject: [Wien] transition state calculations
> I was wondering if one performs calculations using Slater transition
> states for core-levels do I have to perform a full calculations for all
> atoms of interest ie remove 0.5 electrons and add 0.5 in mixer or can I
> remove 0.5 electrons from all atoms N and then add N*0.5 in mixer. I'm
> looking at about 20 atoms so 45 days doesn't sound like a good idea.
> Would be good if I could do it all in a single calculation.
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> Wien at zeus.theochem.tuwien.ac.at
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