Subject: Semi empirical parameterisation for Transition elements

From: [email-masked]
Date: Wed, 19 Apr 2000 14:45:54 +0000

Hi there all,

I am interested in modelling some transition metal complexes using
MOPAC2000, however the parameter set for these elements is pretty meagre.
Are there any resources for these semi-empirical parameters as there are
for the basis sets (as in the PNL database). If not is there anyone who has
parameters who would be willing to let them "go public".
Will summarise any responses for the list.

Scott Owens
[email-masked]

---

From: [email-masked]
Date: Wed, 19 Apr 2000 16:32:26 -0700

On Apr 19,  2:45pm, [email-masked] wrote:
> Subject: CCL:Semi empirical parameterisation for Transition elements
> Hi there all,
>

We, Wavefunction, do have semiempirical parameters covering almost all
transition metels, and anybody can download them from our ftp side
(ftp.wavefun.com). But I don't know whether our parameters match the methods
used in MOPAC2000. If it doesn't, our SPARTAN series would be a natural choice.

Jianguo Yu

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