From: |
Gustavo Mercier <mercie %! at !% cumc.cornell.edu> |
Date: |
Sat, 3 Jul 1993 13:10:50 -0400 (EDT) |
Subject: |
HONDO and 5 canonical d orbitals |
Hi Netters!
Does anybody know how to request that HONDO 7 use the
5 canonical d orbitals (i.e. dx2-y2 rather than dxx and dyy) instead
of the default 6 cartesian d orbitals?
Also, I have had some difficult interpreting a line from a paper
on effective core potentials for transition metals?
The paper gives the exponents and coefficients for the gaussian
orbitals that form the pseudoorbitals when used as a minimal basis set.
It then goes on to state:
"Contracted ""double zeta" [2s2p2d] basis sets can be obtained
by leaving the outermost function uncontracted and by contracting
the remaining inner functions into a single function
ACCORDING TO THE RATIOS (Ci) IN TABLES X-XII"
The tables are the listing of the exponents and coefficients, Ci's,
for the minimal basis set.
Simply, how do you go from the minimal basis set to a double zeta as
described above? What does the phrase ACCORDING TO THE RATIOS..
mean?
Reference: P.J.Hay and W. R. Wadt
J.Chem.Phys. 82(1) 270-283, 1985
"Ab initio effective core potentials for molecular calculations.
Potentials for the transition metal atoms Sc to Hg"
Any help would be welcomed
Thanks
gus
mercie # - at - # cumc.cornell.edu
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