[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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20110508/58d14351/attachment.html>
More information about the Molpro-user
mailing list