[molpro-user] Can you define atoms off of the periodic table in molpro?

[Thomas Ritschel]

Hi Seth, 

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:

memory,256,m
basis=avdz
! symmetry,noorient
geometry={
f
h,f,2.0
}
dummy,f
lattice,charges.lat
{rhf
wf,10,1,0}
---


The required lattice file  "charges.lat"  reads as follows:

charges for HF molecule
1
0,0,-0.053320975781,9.1,0


Hope that helps...


Kind regards,

    Thomas Ritschel