Hi,
Does gaussian basis functions correspond to the real atomic functions?
I tried to run hydrogen atom in dft theory and then checked the eigen-functions.
The basis I used is:
Summary of "ao basis" -> "" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
H aug-cc-pVDZ 5 9 3s2p
The final molecular orbital analysis is:
Vector 1 Occ=1.000000D+00 E=-4.993343D-01
MO Center= 8.9D-18, 2.5D-18, 1.3D-18, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.589189 1 H s 2 0.489663 1 H s
The hydrogen atom has just one electron populating the 1s atomic orbitals,
But why does the 2s gaussian basis function has contributions in the lowest level?
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