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

Kirk Peterson kipeters at wsu.edu
Sun May 8 16:54:15 BST 2011

Dear Wenli,

are you sure it is not doing what you've asked it to do?  I've noticed that if do the simple test case for N2:


N2  1  2.0}

only the vtz basis for N1 is printed as being fetched from the library, but from the full basis set print and the number of functions, it is
clear that vqz is correctly being used for the 2nd nitrogen. This is using 2010.1.



On May 7, 2011, at 11:05 AM, Zork Zou wrote:

> 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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> Molpro-user mailing list
> Molpro-user at molpro.net
> http://www.molpro.net/mailman/listinfo/molpro-user

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