[molpro-user] Regarding usage of effective core potentials for fluorine atom

Gerald Knizia 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).
Gerald Knizia

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