Subject: Re: CCL:ZINDO program-Summary

From: val <[email-masked]>
Date: Wed, 17 Mar 1999 14:35:45 +0300

Dear CCL'ers,

>From the summary it is clear that there is no shareware or freeware
ZINDO program available. 

I have some questions that are not directly related to the summary,
however, it would be interesting to know what other CCL members 
think on these and what the answers may be.

1. Some points in the recent discussion confused me a little:

 ...
> ZINDO is only available from MSI
 ...
> ZINDO belongs to MSI
 ...
> PM3tm is only found in Spartan.
 ...

It sounds like The Methods are copyrighted and protected being
used elsewhere.
Unlikely possible a program (or a method) could become popular 
without any papers published in the literature and describing them
in details. On the other hand, if the method and parametrization 
are known it means, in principle, anybody can write the program
based on this information.

Is it possible to publish something in the Open Literature and
copyright it so, that incorporating the data into another programs
will be forbidden ?

2. Reading the articles published some time ago (i.e. 7-15 years
ago or so) one often finds the sentence like this: "...the program
is available from authors upon request".
On more recent publications this is  rare case and, sometimes,
even if it is - really it doesn't.

Next, there are a lot of attempts to port programs, make GUI, 
create huge software packages from existing code (modern commercial
products), etc.
Does it mean that computational chemistry is over-saturated with
different method/programs and nowadays the application rather than
development is the main goal of theoretical chemists?

3. The Quantum Chemistry Program Exchange (QCPE) has been mentioned
(only ones) in the discussion. It seems, however, this type of  
software distribution is not very popular now (correct me if I am 
wrong).

Has QCPE influenced the progress of computational chemistry earlier?
If so, what trends made this way of code development less effective
now?

any suggestions and discussion are welcome.

         best regards,
              Valentin.

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---

From: "A.Schuffenhauer" <[email-masked]>
Date: Wed, 17 Mar 1999 15:44:52 +0000

> Date:          Wed, 17 Mar 1999 14:35:45 +0300
> From:          val <[email-masked]>
> Organization:  IOC
> To:            CCL_post <[email-masked]>
> Subject:       CCL:ZINDO program-Summary

Dear CCL'ers
> based on this information.
Yes, but there are examples, there exact desription of the method is not 
available in the open litaerature. For instance, in the user manual of  
Gaussian 94 are references (about the SCI-PCI method) contained ,
which were marked as "in preparation". Four years later, 1998,
I tried to look them up, but according to a search in 
CAS-Online, these articles seemed never have been published. 
However, I do agree, that a method will not become really popular if they are 
not described in literature.

> development is the main goal of theoretical chemists?
Since is now possible to apply many of the methods, formerly restricted to 
rather small structure to larger molecules, which are not only of theoretical
 interest, you will find the users of programmes like Gaussian or the
 semiempiric methods not only among theoretical chemists.  A PM3 optimisation 
of a small organic molecule may very be  completed in a shorter time than 
required to generate the input file with an text editor only .  I gave some 
PhD students in organic Chemistry, which were quite familiar with the normal 
office computer appilcations, but didn't have used any computaional chemistry 
software, tutorials in using mopac. Doing this I made made the experience, that the 
understanding of the structure of the input and result files is a non 
trivial and somehow off-putting problem for many chemists, who are in general 
interested in the methodes but don't have an longer experience in 
theoretical chemistry.  The development of front ends 
easy to use and porting to hardware and/or operating systems plattforms, 
which are commonly used are important steps to make a method interesting 
for a wider range of users as a standard application. 
>From a  teaching point of view, an intuitive front end of programmes saves
time in explaining the mere handling of the programme, which can be 
better used to explain the methodical background and the implications of it.
And after all, what could be more rewarding for a method, as being accepted as 
a research tool by a wide range of users?

Best regards

Ansgar
Dr. Ansgar Schuffenhauer
Department of Informational Studies
University of Sheffield
Western Bank 
Sheffield S10 2TN
E-mail: [email-masked]

---

From: "Mark Thompson" <[email-masked]>
Date: Wed, 17 Mar 1999 11:36:43 -0800

There are non-commercial ZINDO implementations out there.  Try ArgusLab
http://www.seanet.com/~mthompson/ArgusLab/index.htm
The program also supports AM1, MNDO, PM3, and Extended Huckel, and
the self-consistent reaction field method.

As for the literature, there is plenty of good literature on the ZINDO
method.
While there is no single paper that gives a comprehensive description of all
the method's parameters, they are out there for those who wish to do some
digging.

As for PM3tm, try looking at the MNDO/d literature from Walter Thiel's
group.

-----Original Message-----
From: val <[email-masked]>
To: CCL_post <[email-masked]>
Date: Wednesday, March 17, 1999 3:51 AM
Subject: CCL:ZINDO program-Summary

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