Subject: ZINDO not parameterized for Cl in Gaussian 98?

From: Scott McMillan <[email-masked]>
Date: 13 Dec 1999 13:54:29 -0600

Hello,

I'm attempting to evaluate the methods provided in G98 for calculating UV/Vis 
spectra.  As a test case, I'm looking at Co(II) complexes.  Cotton and 
Wilkinson (Advanced Inorganic Chemistry) provide the spectra of a tetrahedral 
and an octahedral Co(II) complex.  The tetrahedral complex is [CoCl4]2-.

When I attempt a ZINDO calculation on this complex in G98, I get the following 
error:
  forrtl: error (73): floating divide by zero
The last line in the log file is:
  Generate ZINDO/S integrals.

If I replace Cl with F, the calculation proceeds normally.  I also attempted a 
Cl dimer, which fails in the same manner as the [CoCl4]2- complex.  CIS works 
for both cases.  I have tried several different ground state geometries and 
altering the relevant G98 overlay options. The manual says that ZINDO is 
parameterized for H-Cd, but based on my calculations, I'm not so sure if Cl is 
included.  Can someone confirm that ZINDO, as implemented in G98, is 
parameterized for Cl or offer suggestions on how to perform these calculations?

Thanks,
Scott
--
Scott McMillan - [email-masked] - http://winnie.chem-eng.nwu.edu/~scott/
Institute for Environmental Catalysis
Department of Chemical Engineering
Northwestern University

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From: Demetrio Antonio da Silva Filho - doutorado <[email-masked]>
Date: Mon, 13 Dec 1999 19:09:25 -0200 (BDB)

Dear Scott,

Unfortunately I don't have the answer for your question, I have one 
question for you. I hope you will help me.

I use HyperChem to calculate UV-VIS spectra and I want to compare its 
results with G98 results. When you run your calculation, you have a table 
containing wavelength and oscillator strength? What is the keyword you use 
to do this?
Thanks in advance,
Demetrio Filho