Subject: Re: How to implement new parameters in MOPAC 6.0

From: "Jianguo Yu" <[email-masked]>
Date: Sat, 25 Jan 1997 12:03:17 -0800

On Jan 24,  6:33am, Gabriele Costantino wrote:
> Subject: CCL:M:How to implement new parameters in MOPAC 6.0
> Hi CCL friends:
> just a simple question. I would like to add a new element to Mopac 6.0 (i.e
Fe
> or Rh). I have modified the block.f routine by adding the new PM3 parameter
> definition (USS, USP....). When tested on a simple compound, however, the
> program stops with the message "DATA ARE NOT AVAILABLE FOR ELEMENT ...".
> The same thing happens if the EXTERNAL keyword is added to force the program
to
> read an external parameter files.
> Any suggestion will be welcome
> Thanks
>
> Renato Rovito
> Undegraduate student
> Universita' di Perugia (Italy)
>
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>-- End of excerpt from Gabriele Costantino

In my knowledge, it's difficult (even impossible) to add parameters for Fe and
Rh into MOPAC, because in MOPAC, atoms can't hold d orbitals, but for the
transition metals, as Fe and Rh, the d functions are essential. I think the
logic structure of MOPAC can't go to transition metals even you only plan to
calculate s and p orbitals for them (like you did).

There exists a few of semiempirical programs being able to calculate transition
metal compounds with d orbitals, such as MNDO93, AMPAC, ZINDO and our SPARTAN.
If you want to calculate the transition metal compounds, yuo may need to choose
from above programs.

Jianguo Yu

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