[molpro-user] Adding extra atomic sites to Dma

[chermak at lct.jussieu.fr]

Dear Users,

I am currently working with the dma program, with atomic sites as it is
programmed by default. Nevertheless, I have tried many times to add extra
atomic sites in a dma using the directive "add" as shown in the Molpro
manual but it seems that the "add" directive is unknown for the command
"dma" (at least, this is the error message I get)

I have also tried to declare those extra atomic sites as dummy atoms
hoping that Molpro would consider them as atomic sites, but without any
success..

Here is my input:

basis=6-311G**

GEOMTYP=XYZ

geometry={nosym;
    3

N1, 0.000000000000E+00, 0.178500000000E+01, 0.000000000000E+00
N2, 0.103769600000E+01, 0.224701200000E+01, 0.000000000000E+00
O3,-0.109543200000E+01, 0.129728200000E+01, 0.000000000000E+00
 }

{rhf;}
 {dma;limit,,2;add,X4,0.000000000000E+00,0.000000000000E+00,0.000000000000E+00,2,1.0;}

---

Perhaps someone has an idea ?

N.B: I am currently using the 09.1 and 08.2 versions

Regards,
E.Chermak