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

[Peter Burger]

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