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

[t s venkatesan]

Here below is an example, where i had used different basis functions for the
phenyl ring and thiol group H-atoms. A similar technique may work even for
your system.

 geometry={Angstrom;
 C1
 C1   1 cc2
 C1   2 cc3        1 ccc3
 C1   3 cc4        2 ccc4         1 dih4
 C1   4 cc5        3 ccc5         2 dih5
 C1   5 cc6        4 ccc6         3 dih6
 S2   4 sc7        3 scc7         2 dih7
 H3   7 1.600      4 hsc8         3 dih8
 H4   3 hc9        2 hcc9         1 dih9
 H4   5 hc10       6 hcc10        1 dih10
 H4   2 hc11       3 hcc11        4 dih11
 H4   6 hc12       5 hcc12        4 dih12
 H4   1 hc13       2 hcc13        3 dih13
 }

 basis=vtz,S2=avtz,H3=avtz

On Sat, May 7, 2011 at 1:05 PM, Zork Zou <zorkzou at yahoo.com.cn> 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
>
> _______________________________________________
> Molpro-user mailing list
> Molpro-user at molpro.net
> http://www.molpro.net/mailman/listinfo/molpro-user
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20110508/82143cd5/attachment.html>