[molpro-user] explicit basis, partly ecp and df-method

[Berger Raphael]

Hello Grant,

thank You very much! My problem was, that I didn't understand, that
the df-bases have to be set within "basis". Now everything works fine!

best regards
 	Raphael

>
> On 4 Dec 2008, at 05:14, Berger Raphael wrote:
>
>> My main problem is how to define the df-basis. my last try was:
>> 
>> df-mp2,df_basis={La=vtz-pp;Br=tzvpp;}
>
> It is much easier to specify your DF basis within the basis block as a 
> separate set. For example
>
> basis={
> default,vtz
>
> set,dfmp
> default,vtz/mp2fit
> }
>
> hf
> df-mp2,basis=dfmp
>
>
> HTH,
>
> Grant
>