[molpro-user] basis set of Ce ECP47MHF
ritschel at uni-potsdam.de
Fri Mar 18 14:52:42 GMT 2011
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,
Institut fuer Chemie
> 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.
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