[molpro-user] Adding extra atomic sites to Dma

chermak at lct.jussieu.fr chermak at lct.jussieu.fr
Thu Jun 3 11:50:36 BST 2010

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

Here is my input:




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



Perhaps someone has an idea ?

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


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