ZINDO not parameterized for Cl in Gaussian 98?
- From: Scott McMillan <smcmilla #*at*# nwu.edu>
- Subject: ZINDO not parameterized for Cl in Gaussian 98?
- Date: 13 Dec 1999 13:54:29 -0600
- Date: Mon, 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 - smcmilla #*at*# nwu.edu - http://winnie.chem-eng.nwu.edu/~scott/
Institute for Environmental Catalysis
Department of Chemical Engineering
Northwestern University