[molpro-user] different basis functions for different nitrogen atoms

Zork Zou zorkzou at yahoo.com.cn
Sat May 7 19:05:39 BST 2011


Dear all,
 
I'm trying to use different basis functions for different nitrogen atoms, for example, cc-pvtz and 6-311g respectively in the calculation of NH4NO3.
 
basis={
default=vdz
N1 = vtz
N2 = 6-311g
}
 
But molpro always uses cc-pvtz for both the nitrogen atoms. Is there any way to do it correctly? Thanks.
 
Best,
Wenli
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