[molpro-user] basis input error

[Kirk Peterson]

Philippe,

unfortunately the Bauschlicher-ANO basis set has not been included in  
the default basis set definitions (in file lib/defbas). So one would  
have to use something like:

basis
default,avtz
spdfg,Cr, Bauschlicher-ano;c;
end

-Kirk

On Jun 13, 2008, at 5:27 PM, Philippe Halvick wrote:

> Hello Molpro users,
> I try to do a CASSCF calculation of the diatom CrH, with the
> Bauschlicher-ANO basis set for Chromium and aug-cc-pvtz for Hydrogen.
> I have tried various input with molpro2006.1:
>
> BASIS
> DEFAULT=avtz
> Cr=Bauschlicher-ANO
> END
>
> basis={
> default,avtz
> cr=Bauschlicher-ANO
> }
>
> basis=avtz,cr=Bauschlicher-ANO
>
> basis=Bauschlicher-ANO,H=avtz
> All the input have given an error message, which is usually:
>   Illegal basis input: CR=BAUSCHLICHER-ANO
> or sometimes:
>    Library entry CR     S BAUSCHLICHER-ANO     selected for orbital  
> group  1
>    LIBRARY EXHAUSTED
>
> However, an examination of the /lib directory shows that the
> Bauschlicher-ANO basis is available in the cwb.libmol file.
> Thanks in advance for any helpful suggestion.
>
> Regards
> Philippe Halvick
>
>
>
> ---------------------------------
> <p.halvick.vcf>