Author Topic: dummy atoms and ecp's  (Read 3910 times)

resofidentity

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dummy atoms and ecp's
« on: May 21, 2007, 02:15:40 pm »
Hallo,

when defining a molecule with dummy atoms ("q") and atoms needing ecp's an error occurs if the dummy atom is the last atom in the coord list. eg:
$coord
 0.0 0.0 1.0 q
 0.0 0.0 0.0 sm
$end

works  (in TM5.7.1) but not:

$coord
 0.0 0.0 0.0 sm
 0.0 0.0 1.0 q
$end

what might be the reason?