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



 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)