[molpro-user] Basis set input with density fitting basis set

[Kirk Peterson]

Dear Peter,

you just need to include both in the same basis set block with a  
slight change in syntax (set,density):

basis
{
! H  newbas
s H , 34.061341,5.1235746,1.1646626,.32723041,.10307241
c,1.3, .60251978E-02,.45021094E-01,.20189726
c,4.4, 1.0000000
c,5.5, 1.0000000
p H , .80
c,1.1, 1.00

set,density
! H   density
s H , 22.0683430000,4.3905712000,1.0540787000,0.2717874000
c,1.3, 0.0530339860,0.3946522022,0.9172987712
c,4.4, 1.0000000000
p H , 1.8529979000,0.3881034000
c,1.1, 1.0000000000
c,2.2, 1.0000000000
d H , 2.5579933000,0.3292649000
c,1.1, 1.0000000000
c,2.2, 1.0000000000
}

regards,

Kirk


On Mar 25, 2008, at 12:35 AM, Peter Burger wrote:

> Hello,
>
> sorry for this newbie question, but after quite a few tests I do not
> know how to proceed further..
>
> I would like to use a new basis with its corresponding density  
> fitting basis in Molpro
> which not included in the Molpro basis set library
>
> I get it to work without the additional  density fitting basis,
> i..e.
>
> ....
> basis
> {
> ! H  newbas
> s H , 34.061341,5.1235746,1.1646626,.32723041,.10307241
> c,1.3, .60251978E-02,.45021094E-01,.20189726
> c,4.4, 1.0000000
> c,5.5, 1.0000000
> p H , .80
> c,1.1, 1.00
> }
> HF
>
> but do not know how to proceed when I will also apply the
> corresponding density fitting basis. Using the following
>
>
> basis
> {
> ! H  newbas
> s H , 34.061341,5.1235746,1.1646626,.32723041,.10307241
> c,1.3, .60251978E-02,.45021094E-01,.20189726
> c,4.4, 1.0000000
> c,5.5, 1.0000000
> p H , .80
> c,1.1, 1.00
> }
>
> basis={
> set=density
> ! H   density
> s H , 22.0683430000,4.3905712000,1.0540787000,0.2717874000
> c,1.3, 0.0530339860,0.3946522022,0.9172987712
> c,4.4, 1.0000000000
> p H , 1.8529979000,0.3881034000
> c,1.1, 1.0000000000
> c,2.2, 1.0000000000
> d H , 2.5579933000,0.3292649000
> c,1.1, 1.0000000000
> c,2.2, 1.0000000000
> }
> DF-HF, DF_BASIS=density
>
> gives an "illegal option set=
>
> Many thanks in advance
>
> Peter
>
> -- 
> Prof. Dr. Peter Burger
> Institut fuer Anorganische und Angewandte Chemie
> Universitaet Hamburg
> Martin-Luther-King-Platz 6
> D-20146 Hamburg
> Tel.:+49 040 42838 3662
> FAX                6097
> email: burger at chemie.uni-hamburg.de
> http://www.chemie.uni-hamburg.de/ac/AKs/Burger
>