[molpro-user] Basis input question

[Kirk Peterson]

Elizabeth,

as you've noticed this has changed in 2006.1.  What you need to do is  
specify a default basis
before you use the element=basis syntax.  In your case, this is all  
you need:

basis={
default,vdz
spd,si,avdz;c;d,si,0.6875;d,si,1.71875
}

otherwise the following should work too:

basis={
default,vdz
H=vdz
spd,si,avdz;c;d,si,0.6875;d,si,1.71875
}

regards,

-Kirk



On May 1, 2007, at 10:06 PM, Elizabeth Krenske wrote:

> Hello MolPro users,
>
> I am having difficulty specifying a basis set for specific atoms in  
> MolPro 2006.1.
>
> I wish to use the cc-pVDZ basis set for hydrogen, and the aug-cc- 
> pVDZ basis set with 2 additional d functions for silicon.
>
> My input is as follows:
>  ***,sih3
> geometry={
> zmat,angstrom;
> Si1,0,0.,0.,0.0803530295
> H2,0,1.4101305783,0.,-0.3749808045
> H3,0,-0.7050652892,-1.2212089035,-0.3749808045
> H4,0,-0.7050652892,1.2212089035,-0.3749808045}
> basis={h=vdz;spd,si,avdz;c;d,si,0.6875;d,si,1.71875}
> int
> rhf
>
> This leads to the error message:
> Illegal basis input: H=VDZ
> ? Error
> ? Input error
> ? The problem occurs in bascop1
>
> GA ERROR fehler on processor   0
>
>
> Are you able to help me with this?
>
>
> Many thanks
> Elizabeth
>