[molpro-user] Regarding usage of effective core potentials for fluorine atom
knizia at theochem.uni-stuttgart.de
Tue Jan 4 07:13:01 GMT 2011
On Tuesday 04 January 2011 06:54, syed aleem wrote:
> I am trying to use relativistic effective core potential for core electrons
> of Fluorine atom in ch3f molecule [...]
> But the problem is when I submitted this job. state energies were
> drastically changed.
The absolute energies are supposed to change drastically because the energy of
the core electrons is missing! In order to see whether the calculation works
you need to have a look at some sort of relative energy (e.g., excitation
energies or atomization energies or the like).
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