Re: Correction to basis set intro Part 3/3
Hi Jan. Took your basis set write up on the plane with me yo New York,
and enjoyed reading it. May use it for the short course of which you are
One of the reasons that core orbitals make their appearance in valence and
other higher energy orbitals is due to the fact that all mo's must be orthogonal
If one examines these coefficients they are very much like those you would get
from simple Schmidt orthogonalisation to the lower lying core orbitals.
I don't understand the discusion above the 66-31 basis set for Si Table.
If a primitive occurs contracted in a 3 combo , say, x+y+z, and appears by
itself, say z, why is this linearly dependent? I.e think of three dimensional
space. DId I read this wrong?
under 66-31G means that there is :" should this not be S(6/6/3/1) rather
The difference between the 2p function on Li, and the 3d on S, is that the
former is needed for hybridization, and ignoring it ignores all of first year
chemistry! (The first solid state calculations on Li and alkali halides were
done by physists, and of course, did not contain the 2p!). The 3d function
on sulfur is usually polarization, but even this is somewhat controversial.
Hope all is well. The only time I get to read in peace these days is on the
Regards, Mike Z.