[molpro-user] Modifying atomic charge

Peter Barfuss bofh.h4x at gmail.com
Thu May 19 06:28:16 BST 2011

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?


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