[Wien] (no subject)

[Jorissen Kevin]

Hello Yushan wang,
rkmax can just be converged, as always.
One thing I noted recently, is : you may have to use *really* small mixing parameters when you're doing this sort of calculations (eg., when calculating an atom in a box, I had to go as low as 0.03).
 
Kevin.
 

	-----Original Message----- 
	From: Yushan Wang [mailto:wys at UDel.Edu] 
	Sent: Fri 10/3/2003 4:31 AM 
	To: wien at zeus.theochem.tuwien.ac.at 
	Cc: 
	Subject: [Wien] (no subject)
	
	

	Dear users,
	who have some experiences calculating H2, N2, or O2. how to select the RK,
	or the Gmax? it is really tough work to deal with it.
	
	Yushan wang
	
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