[Wien] transition state calculations

[Jorissen Kevin]

The number in case.inm is not a 'number of electrons', but a charge.  So adding half an electron means adding a negative charge.
 
Kevin.
 

	-----Oorspronkelijk bericht----- 
	Van: Michael Gurnett [mailto:michael.gurnett at kau.se] 
	Verzonden: vr 9/26/2003 4:16 
	Aan: wien at zeus.theochem.tuwien.ac.at 
	CC: 
	Onderwerp: Re: [Wien] transition state calculations
	
	

	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,
	>
	> Kevin.
	>
	>
	> -----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
	> Cc:
	> 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.
	>
	> Michael
	>
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	>
	>
	>
	
	
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