[molpro-user] Can you define atoms off of the periodic table in molpro?
ritschel at uni-potsdam.de
Thu Dec 8 11:19:52 GMT 2011
there is only one workaround I know about:
You could set individual nuclear charges to zero using the dummy statement and
then use appropriate lattice charges at the atomic coordinates.
However, the proper positioning of the charges might be a problem, e.g. when
working with a z-matrix.
As an example let's take the HF molecule using a nuclear charge of 9.1
at the fluorine atom:
The required lattice file "charges.lat" reads as follows:
charges for HF molecule
Hope that helps...
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