Subject: CCL:Summary--Gaussian Basis Sets for Tin (fwd)

From: William Cope <[email-masked]>
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)