[Wien] Bader charge

[Jorissen Kevin]

The question is of course : which lm-combinations have to be added?  Table 7.39 in the UG (at least in my version) should help here.
I also found a few examples in the ML digest :
 
Symmetry  LM combinations 
23               0 0, 4 0, 4 4, 6 0, 6 4,-3 2, 6 2, 6 6,-7 2,-7 6, 8 0, 8 4, 8 8,-9 2,-9 6,-9 4,-9 8,10 0, 10 4,10 8, 10 2, 10 6, 10 10  
M3             0 0, 4 0, 4 4, 6 0, 6 4, 6 2, 6 6, 8 0, 8 4, 8 8,10 0, 10 4,10 8, 10 2, 10 6, 10 10  
432             0 0, 4 0, 4 4, 6 0, 6 4, 8 0, 8 4, 8 8,-9 4,-9 8,10 0, 10 4,10 8  
-43M          0 0, 4 0, 4 4, 6 0, 6 4,-3 2,-7 2,-7 6, 8 0, 8 4, 8 8,-9 2,-9 6,10 0, 10 4,10 8  
M3M          0 0, 4 0, 4 4, 6 0, 6 4, 8 0, 8 4, 8 8,10 0, 10 4,10 8  
 
Kevin.
PS : Don't copy/paste; use the correct format as in case.in2c

	-----Oorspronkelijk bericht----- 
	Van: Peter Blaha [mailto:pblaha at zeus.theochem.tuwien.ac.at] 
	Verzonden: do 11/13/2003 8:28 
	Aan: wien at zeus.theochem.tuwien.ac.at 
	CC: 
	Onderwerp: Re: [Wien] Bader charge
	
	

	>   it is mentioned in UG that for Bader analysis, to get the smooth charge
	> density, the expansion of charge density upto llmax =10 is required.
	>
	> How can I increase llmax to 10 in case.in2(c) file?
	
	You must edit this file and put in the required LM values by hand.
	
	                                      P.Blaha
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	Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
	Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
	Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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