[molpro-user] Basis set specification

[Kirk Peterson]

Dear Lorenzo,

try the following:

basis
default,vtz,o=avtz,h=vdz
end

-Kirk

On Dec 5, 2007, at 4:04 PM, Lorenzo Lodi wrote:

> If I'm not mistaken the basis specification format has changed in  
> molpro 2006.1 with respect to molpro 2002.6.
> In particular, the example at pag. 81 of the 2006.1 manual doesn't  
> seem to work:
> BASIS
> DEFAULT=VTZ
> O=AVTZ
> H=VDZ
> END
>
> The version with curly brackets doesn't work either.
> Is it possible at all to specify in a format similar to the old one  
> basis sets for individual atoms?
>
> Lorenzo Lodi