CCL:Summary--Gaussian Basis Sets for Tin (fwd)
- From: William Cope <wacope %! at !% ucdavis.edu>
- Subject: CCL:Summary--Gaussian Basis Sets for Tin (fwd)
- Date: Mon, 28 Feb 2000 09:11:59 -0800 (PST)
Summary of responses to 02/16/2000:
Does anyone know about a gaussian basis set for tin that is larger
than 3-21G*? A 6-31G* basis set would be ideal. Feel free to e-mail
me directly, replies will be summarized and posted here.
Wil.
1) a basis set library which includes tin at:
www.tcm.phy.cam.ac.uk/~mdt26/crystal.html
Mainly for solids, so reoptimization of
valence functions may be necessary.
(Michael Towler- University of Cambridge)
2) EMSL Laboratory Pacific National Laboratory
http://www.emsl.pnl.gov:2080/forms/basisform.html
or
http://wserv1.dl.ac.uk:800/emsl_pnl/basisform.html
This was suggested by several people.
STO-3G
3-21G
WTBS
LANL2DZ ECP
SBKJC VDZ ECP
CRENBL ECP
Stuttgart RLC ECP
DZVP (DFT Orbital)
DeMon Coulomb Fitting
DGauss A1 DFT Coulomb Fitting
DGauss A1 DFT Exchange Fitting
Ahlrichs Coulomb Fitting
Huzinaga Polarization
3) If you are happy to perform ECP calculations then the
following basis sets may be of interest:
LANL2DZ H-La,Hf-Au,U-Pu
SBKJC VDZ H-Ce,Hf-Rn
CRENBL H,Li-Np
Stuttgart RLC Li-Ne,
Na-Ar,
K-Ca,Zn-Kr,
Rb-Zr,In-Xe
Cs-Ba,Hg-Rn
Ac-Md
(Huub Van Dam--CCLRC Daresbury Laboratory)
4) There's a 43333/4333/43 basis set, which could be
uncontracted to 4333111/433111/43 (shouldn't have to
uncontract a filled d-shell on a tin) in Huzinaga's
"Physical Sciences Data 16:Gaussian Basis Sets for Moleculer
Calculations". That would get you something between a 4-31G
and a 6-311G. I've used these, with the mentioned
decontraction, plus polarization d and
diffuse functions when I need an all electron basis set for
4th row elements.
(Frederick P. Arnold, Jr.--University of Chicago)
Any further suggestions will be welcomed.
(Wil Cope--University of California, Davis)