Subject: CCL:ZINDO not parameterized for Cl?

From: "Jens Spanget-Larsen" <[email-masked]>
Date: Tue, 14 Dec 1999 11:26:32 +0100

Scott McMillan <[email-masked]>
Demetrio Antonio da Silva Filho - doutorado <[email-masked]>

Dear Scott & Demetrio:

> .....
> Can someone confirm that ZINDO, as implemented in G98, is 
> parameterized for Cl or offer suggestions on how to perform these 
> calculations?

In many versions of ZINDO, e.g., ZINDO/S in HyperChem, Chlorine is 
not parameterized.  You may try the ZINDO/S parameters for chlorine 
suggested by

Kristine B. Andersen, Acta Chem. Scand. 53, 222-229 (1999),
<[email-masked]>:

zeta = 2.03333
Is = 26.85 eV
Ip = 13.86 eV
beta = -19.00 eV
F0 = 10.8662 eV
F2 = 6.44670 eV
G1 = 8.80224 eV

See the original publication by Kristine for a demonstration of the
performance of these parameters in calculations on a few organic
compounds (chlorine derivatives og naphthazarin and related species).

Yours, Jens >--<
                             
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JENS SPANGET-LARSEN         Phone:  +45 4674 2000  (RUC)
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