Dear:
I am trying to understand the sentences in one of Prof. Mads Brandbyge
article.
'We have used a single-ζ plus polarization basis set of 9 orbitals
corresponding to the 5d and 6(s, p) states of the free atom.
In one calculation, we used double-ζ representation of the 6s state as a
check and found no significant change in the results.'
I just know that this sentence is about how valence electron interact with
other electrons.
I don't know what this actually mean and how do I set basis according to
this sentences. Can anyone give me some advises?
Besides, I am trying to understand the basis used in Siesta. below is the
basis set by Siesta itself.
PAO.BasisType split
%block ChemicalSpeciesLabel
1 79 Au # Species index, atomic number, species
label
%endblock ChemicalSpeciesLabel
%block PAO.Basis # Define Basis set
Au 2 # Species label, number of
l-shells
n=6 0 1 P 1 # n, l, Nzeta, Polarization, NzetaPol
6.083
1.000
n=5 2 1 # n, l, Nzeta
4.287
1.000
%endblock PAO.Basis
I don't know what l-shells, Nzeta, NzetaPol mean. Can anyone give me some
advises?
sorry I am not major in physics so I am really not familiar with these...
any suggestion is welcome.
Thank you.
--
Best Regards
邱芳瑜 Chiu Fang Yu
國立成功大學 材料科學與工程學系碩二
MOBILE：0930287221(中華)
GMAIL：[email protected] <[email protected]>
