[Wien] transition state calculations

[Jorissen Kevin]

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
	
	_______________________________________________
	Wien mailing list
	Wien at zeus.theochem.tuwien.ac.at
	http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
	
	

-------------- next part --------------
A non-text attachment was scrubbed...
Name: not available
Type: application/ms-tnef
Size: 4498 bytes
Desc: not available
Url : http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20030926/9b6f14d2/attachment.bin