[molpro-user] Modifying atomic charge

[Thomas Ritschel]

Hi Peter, 

you can set individual nuclear charges to zero using the dummy statement and 
then use appropriate lattice charges at the atomic coordinates.
The problem might be the proper positioning of the charges when your geometry 
is specified as a z-matrix. 

Here is a working example for the HF molecule using a nuclear charge of 9.1 
for 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


Best wishes,

    Thomas



On Thursday 19 May 2011 07:28:16 Peter Barfuss wrote:
> Hi all,
> 
> I have a calculation to run where it would be much simpler to use a
> set of "model" ligands, which are effectively Helium atoms with a full
> 1s orbital and a nonzero net charge, of approximately Z = 1.6eV (i.e.
> a net positive charge overall). However, nowhere in the manual does it
> state where/if you can do such a thing - changing atomic masses is
> permissible, as well as setting an atom's nuclear charge to zero, but
> nowhere does it appear to let you be able to set the nuclear charge to
> any arbitrary value.
> 
> Is there any way to accomplish this task without having to actually
> modify basis sets to create such a model atom?
> 
> Thanks,
> Peter
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