[molpro-user] basis set of Ce ECP47MHF
theochemly at gmail.com
Wed Mar 16 22:33:42 GMT 2011
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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