[molpro-user] basis set of Ce ECP47MHF

Thomas Ritschel ritschel at uni-potsdam.de
Fri Mar 18 14:52:42 GMT 2011

Dear Lydia,

as far as I know, for Cerium the extra electron(s) in the ECP47MHF and 
ECP48MHF core potentials stem from the 4f shell.
So, when treating Ce(4+) by ECP46MHF, Ce(3+) by ECP47MHF, and Ce(2+) by 
ECP48MHF, you always have 8 valence electrons (5s and 5p shell).

Hope that helps,



Thomas Ritschel
Institut fuer Chemie
Universitaet Potsdam

> Dear all,
> In molpro basis set library, there are some basis sets "ECP46MHF,
> ECP47MHF, ECP48MHF" for Ce. According to the manule, the "n"  is the
> number of core electrons
>  which are replaced by the pseudopotential.
>  In Ce, the valence electrons are "4f15d16s2".
>  The first 46 core electrons are "1s22s22p63s23p63d104s24p64d10",
> which is the core electrons in  ECP46MHF.
>  The first 46 electrons plus "5s1" are the core electrons for ECP47MHF.
>  The first 46 electrons plus "5s2" are the core electrons for ECP48MHF.
> Am I right?
>  If I am right, I do not understand how to consider "5s1" to the core
> potential for ECP47MHF since the two electrons in 5s are so related.
>  Or the core electrons for ECP47MHF includes the first 46 electrons plus
> 4f1? I am not clear with this. I will be appreciate if you can give me
> some clues.
> Thanks,
> lydia
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