Subject: Re: CCL:Calcium Basis Sets

From: [email-masked] (Joel Polowin)
Date: Tue, 2 Apr 96 17:56:22 -0500

Hi, Ray.
 
>      Recently, I began some structural calculations on calcium complexes.  
> So far, I have only found 3 RHF basis sets which allow me to have Ca as an 
> atom -- PM3 (parameterized by Spartan), STO-3G, and 3-21G(*).  The 
> calculations which I am doing require a bit more precision than these basis 
> sets allow, but I cannot find any other basis sets which are parameterized 
> for Calcium.  If anyone can help, it will be greatly appreciated.

HyperChem includes Ca parameters for ZINDO/1.  Release 4.5, with _ab
initio_ calculations, has Ca parameters in basis sets STO-2G and -2G*
through STO-6G and -6G*; the references for these basis sets are Hehre,
Stewart and Pople, _J. Chem. Phys._ *51*, 2657 (1969); Collins, Schleyer,
Binkley, and Pople, _J. Chem. Phys._ *64*, 5142 (1976); and Stewart,
_J. Chem. Phys._ *52*, 431 (1970).

Joel
 
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