[molpro-user] basis set of Ce ECP47MHF
jghill at wsu.edu
Fri Mar 18 14:21:59 GMT 2011
If you check the original reference (TCA, 75 (1989) 173-194) for these sets you will see that the larger ECPs actually place 4f electrons into the ecp. The different numbers of electrons replaced would be selected depending on valence/subconfiguration (e.g. f1 or f2) you are interested in.
On 16 Mar 2011, at 22:33, lydia wrote:
> 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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