From owner-chemistry@ccl.net Fri Jun 30 03:12:01 2006
From: "Anselm.Horn++chemie.uni-erlangen.de" <owner-chemistry * server.ccl.net>
To: CCL
Subject: CCL: Reading EXTERNAL parameters in MOPAC7
Message-Id: <-32051-060629192252-8702-uj+/ipK59U59V/VQmeUE5Q * server.ccl.net>
X-Original-From: Anselm.Horn**chemie.uni-erlangen.de
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Date: Fri, 30 Jun 2006 00:16:18 +0200 (CEST)
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Sent to CCL by: Anselm.Horn%a%chemie.uni-erlangen.de
Hi,

> We're getting problems reading parameters for new elements into Mopac7
> (Linux) with the EXTERNAL keyword. It doesn't work. For example, after
> including the parameters for Se in a file and specifying this file with
> the EXTERNAL keyword, a message is still produced
>
> DATA ARE NOT AVAILABLE FOR ELEMENT NO. 34
>            SOME ELEMENTS HAVE BEEN SPECIFIED FOR WHICH
>            NO PARAMETERS ARE AVAILABLE.  CALCULATION STOPPED.
>
> I've found some old messages in CCL mentioning the same problem but
> could not find an answer. Could anyone help?

the problem probably arises, because you want to read in parameters for a
*new* element; for one that is already known to Mopac all should be fine.

I found a Mopac7 version on our system and scanned for your error message.
It seems that in refer.f (called from the main program in mopac.f) a valid
literature reference for the parameters of a certain element is used to
decide where there really are parameters for that element; if not, your
error message is printed.
Unfortunately, the routine reading parameters from an external file
(datin.f) does not read in or set the literature reference variable, and
thus the literature reference test fails.

My suggestion is to add a set of preliminary Se parameters directly in
block.f, including of course a dummy literature reference (or just that
one), and recompile. Thereafter, you should be able to read in and modify
the parameters of the now existing element.

Regards,

Anselm