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

[Tatiana Korona]

Hi!

The following input should work:

***,
memory,10,m

gprint,basis

zsymel(1)=x
zsymel(2)=y
geometry={
N1
N2,N1,r}

r=1.2 Ang

!!!!!!!!!!! MIXED BASIS

basis={
default,N1=vtz,N2=6-311g
}

hf

!!!!!!!!!!! VTZ only

basis=vtz

hf

!!!!!!!!!!! 6-311G only

basis=6-311G

hf

Note that if N1 and N2 are symmetrically equivalent, you should manually lower 
the symmetry (from D2h to C2v in the example above), otherwise the basis for N1 
will be copied to N2 irrespective to what you gave for N2.

Best wishes,

Tatiana

On Sun, 8 May 2011, 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
>

Dr. Tatiana Korona http://tiger.chem.uw.edu.pl/staff/tania/index.html
Quantum Chemistry Laboratory
University of Warsaw
Pasteura 1, PL-02-093 Warsaw, POLAND


`The man who makes no mistakes does not usually make anything.'
                                        Edward John Phelps (1822-1900)