From Leif.Laaksonen@pobox.csc.fi  Wed Mar 16 01:41:44 1994
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From: Leif.Laaksonen@csc.fi
Subject: Legal issues about stuff put under Mosaic



Dear Netters,

We have been running a WWW server here for some time in biochemistry,
computational chemistry and mathematics. I have been fascinated by the
possibilities Mosaic has. To make the information setup as complete
and good as possible I have also put up some of my publications. 

The question is now. Do I have the right to make the text and figures
from my publications publicly available through Mosaic? When a manuscript gets 
accepted we usually have to sign the paper where we give the rights to 
publish the manuscript to a publisher. 

Could somebody explain me which rights we are giving away to the publisher? 
Are the publishers very strict about this issue? For me it sounds very
strange if we have agreed to give away the "words" and information in our 
publications. Or are we just prohibited to use the layout and setting in which 
the manuscript gets published in a journal?

I guess some of these questions would have got an answer by reading one of the
agreements I have signed but I wanted to have some discussion about this
issue. In principle (I believe) it is also forbidden in Finland to include 
people's names into services like Mosaic. This should fall under the 
regulations of building data bases containing personal information and
making them publicly available. 

Is there anybody who has been encountering legal problems and issues
connected with these, by all means splended, services like WWW  and
Gopher?

After all this is not of course chemistry but I know there are very many
skilled people out there and I need your opinion. Please answer me 
directly if you think this subject would reach the flame level.

Thank you all for this service.

Regards,

-leif laaksonen




-------------------------------------------------------------------
 Leif Laaksonen                     |
 Center for Scientific Computing    | Phone:      358 0 4572378
 P.O. Box 405                       | Telefax:    358 0 4572302
 FIN-02101 Espoo                    | Voice Mail: 358 486257407
 FINLAND                            | Mail:  Leif.Laaksonen@csc.fi
--------URL: http://www.csc.fi/lul/leif/leif.laaksonen.html--------

              New opinions are always suspected, and
              usually opposed, without any other 
              reason but because they are not already
              common.

                                   John Locke
-------------------------------------------------------------------



From Daniel.Vercauteren@fundp.ac.be  Wed Mar 16 04:42:03 1994
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To: CHEMISTRY@ccl.net
From: Daniel.Vercauteren@fundp.ac.be (Daniel Vercauteren)
Subject: DFT Courses





Programme Gouvernemental en Technologie de 
l'Information

Formation Postgraduate:
Calcul de Puissance en Chimie et Physique Quantiques

Educative Session:
Large Scale Computation for Quantum Physics and Chemistry



Cours Avances - Auditoire CH2, Departement de Chimie, 2, rue Grafe, B-5000 Namur


                
Methodes de la fonctionnelle de la densite en chimie quantique - Theorie et
applications


Prof. Henry CHERMETTE  - Universite Claude Bernard, Lyon 
 


Lundi, 21 mars 1994 - 16h00-18h00

1. Theorie de la fonctionnelle de la densite (DFT) : 
du modele de Thomas-Fermi aux theoremes de Hohenberg-Kohn.
2. Operateurs et matrices densite.

Mardi, 22 mars 1994 - 16h00-18h00

3. Resolution des equations DFT par la methode Kohn-Sham.
4. Fonctionnelles locales et approximations LSD (Local Spin Density),
Corrections SIC (Self-Interaction Corrections).

Mercredi, 23 mars 1994 - 16h00-18h00

5. Etats de transition de Slater, theoreme de Janak. Signification des
valeurs propres.
6.  Fonctionnelles "non-locales": GGA (Generalized Gradient Approximation)
et autres.

Jeudi, 24 mars 1994 - 16h00-18h00

7. Principales methodes numeriques utilisees en chimie quantique.
8. Potentiel chimique, electronegativite, durete et mollesse (HSAB) et
indice de reactivite de Fukui en DFT.

Vendredi, 25 mars 1994 - 16h00-18h00

9.10. Applications a des systemes moleculaires, agregats, solides : calculs
de proprietes, exemples et comparaisons.



FOR FURTHER INFORMATION CONTACT

Dr. M.C. ANDRE or  Prof. D.P. VERCAUTEREN
Facultes Universitaires N.D. de la Paix
61, rue de Bruxelles  B - 5000  NAMUR  (Belgium)
Internet : mcandre@scf.fundp.ac.be  or  vercau@scf.fundp.ac.be
Tel : 32 81 724553  or  32 81 724534, Fax : 32 81 724530

=========================================================================
| Prof. Daniel P. Vercautere   | tel     +32 (81) 72 45 34              |
| Departement de Chimie        | fax     +32 (81) 72 45 30              |  
| F.U.N.D.P.                   | e-mail  Daniel.Vercauteren@fundp.ac.be |
| Rue de Bruxelles, 61         |                                        |
| B-5000 Namur Belgium         |                                        |
=========================================================================



From h.rzepa@ic.ac.uk  Wed Mar 16 04:50:58 1994
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Date: Wed, 16 Mar 1994 08:53:01 +0000
To: CHEMISTRY@ccl.net
From: h.rzepa@ic.ac.uk (Henry Rzepa) (Henry Rzepa)
Subject: Re: CCL:Legal issues about stuff put under Mosaic


-leif laaksonen writes:

>
>We have been running a WWW server here for some time in biochemistry,
>computational chemistry and mathematics. I have been fascinated by the
>possibilities Mosaic has. To make the information setup as complete
>and good as possible I have also put up some of my publications.
>
>The question is now. Do I have the right to make the text and figures
>from my publications publicly available through Mosaic? When a manuscript gets
>accepted we usually have to sign the paper where we give the rights to
>publish the manuscript to a publisher.
>
>Could somebody explain me which rights we are giving away to the publisher?
>Are the publishers very strict about this issue? For me it sounds very
>strange if we have agreed to give away the "words" and information in our
>publications. Or are we just prohibited to use the layout and setting in which
>the manuscript gets published in a journal?


The short answer is that every paper has to be analysed on a per
case basis. In my own publishing of RSC material, I asked permission
to mount it purely as a pilot project, with no committment from the
RSC involved. They were kind enough to grant me this permission,
although also making it clear that this permission was not generic.
I gather a more formal statement will be included in the instructions to
authors in due course. Another publisher gave me the more formal
answer "they reserved the right to all electronic storage and distribution
rights" to the material I had submitted to them. I am still waiting
clarification if this means that I cannot store the papers on floppy or
hard disk.

Basically, few publishers have really formalised this situation, and
I found that they often do not have a policy they can give you.

In the longer term, we face an interesting situation. If authors do not
get "value for money" from publishers, we could in theory make do
without them entirely! How we as authors handle refereeing,
and "time stamping" of papers then becomes an issue. I would like
to suggest the following

1) Scientific societies continue to handle refereeing [or authors set
up societies to act on their behalf in this capacity]
2) We as authors pay them to do this
3) The papers continue being "free" on the www (ie the cost moves from
journal subscription by readers to the authors. It would nevertheless
have to be a reasonable amount. How about $100? This would
certainly discourage fragmentation!!)
4) Societies issue a "one time" public decryption key. This effectively
"time stamps" the paper, and also ensures that it cannot be tampered
with. This key is the
"quality control" mechanism which ensures the paper has been
refereed
4) The decryption keys are published freely. Anyone can use them
to decode (but not to re-encode) www papers. This would ensure that
students are not penalised, and continue
having free access.
5) After a certain time on the www, papers are archived onto CD-ROM,
which are then made available by scientific societies (at a price perhaps)
6) Someone, if market conditions make it attractive, could offer
printed versions of papers.
7) Someone needs to write all the software to make this happen!
Any offers?


Dr Henry Rzepa, Dept. Chemistry, Imperial College, LONDON SW7 2AY;
rzepa@ic.ac.uk via Eudora 2.02, Tel:+44  71 225 8339, Fax:+44 71 589 3869.
From June '94: (44) 171 584 5774, Fax: (44) 171 584 5804
http://www.ch.ic.ac.uk/rzepa.html




From wgalazka@chem.uw.edu.pl  Wed Mar 16 06:41:52 1994
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	id AA04644; Wed, 16 Mar 94 11:55:36 +0100
Organization: 	Department of Chemistry, University of Warsaw
Address: 	Pasteura 1, 02-093 Warsaw, Poland.
Date: Wed, 16 Mar 94 11:42:36 +0100
From: "Wojciech Galazka" <wgalazka@chem.uw.edu.pl>
Message-Id: <18061.wgalazka@chem.uw.edu.pl>
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To: Chemistry@ccl.net
Subject: Re: CCL:IGLO program


On Tue, 15 Mar 1994 10:23:42 GMT, Michael wrote:

>Hi all,
>
>Does anybody have any information about the IGLO program for 
>calculating chemical shielding (i.e. cost, availability etc).

This is a letter sent to me that contains some recent information about 
IGLO. I hope this helps.

From Ulrich.Fleischer@RUBA.RZ.ruhr-uni-bochum.de Thu Mar 10 23:02:39 
1994Received: from rubb.rz.ruhr-uni-bochum.de by chem.uw.edu.pl (4.1/SMI-
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Organization: 	Department of Chemistry, University of Warsaw
Address: 	Pasteura 1, 02-093 Warsaw, Poland.
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Ua-Content-Id: 940310230005201-
Subject: Reply to Info about IGLO
Autoforwarded: FALSE
To: wgalazka@chem.uw.edu.pl
In-Reply-To: <376.wgalazka@zoolook.chem.uw.edu.pl_POPMail/PC_3.2.3_Beta_2>

Dear Dr. Galazka,
please excuse that I did not write to you earlier.

The version of the IGLO programme which can be distributed without
larger problems is a conventional (i.e. non-direct) one, which is
based in parts on the MOLPRO package.
For the conditions see the attached letter of Schindler and
Kutzelnigg.

The programme will run on any UNIX based system, although some changes
might have to made for systems we (or other people) have not yet
installed the code (cf. the letter attached).

As is pointed out in the letter of MS and WK the bottleneck - as
for any non-direct Hartree-Fock type calculation - is the (scratch)
disk space needed to store the two-electron integrals.

The (semi-)direct version of the programme is interfaced to the TURBOMOLE
package of the Karlruhe group (Ahlrichs and coworkers), which is now
being sold by BIOSYM. Thus ast least a TURBOMOLE license is necessary
to get the (D)IGLO part.

Mit freundlichen Gruessen aus Bochum
                                     Ulli Fleischer

P.S. A copy of Schindler and Kutzelnigg letter mentioned above is
     attaced.
     A list of some references is also attached.
P.P.S. If there are any other questions, please contact me - I'll try
       to answer them (please excuse, if that might take some time)
__________________________________________________________________________

Ruhr - Universitae t Bochum
Fakultaet fue r Chemie
Lehrstuhl fue r Theoretische Chemie
- Prof. Dr. W. Kutzelnigg -
- Dr. M. Schindler -

Ruhr - Universitaet Bochum
44780 Bochum

Telefon : +49-234-7006485
Telex : 0825860
Telefax : +49-234-709 4109
E-Mail : werner.kutzelnigg @ ruba.rz.ruhr-uni-bochum.de


Dear colleague,

you inquired about the possibility to get a copy of the IGLO program. A
considerably improved version - we did a major re-write of the code - is
available now for distribution. It should install itself quasi
automatically on most UNIX workstations. However, since we currently only
have Sun SPARC and IBM RS/6000 workstations, the installation procedure
has only been tested on such machines.
We can provide the code as a tar-file either on 150 MB QIC or on 2.3 GB
8mm-tapes. If you absolutely have no other choice, a distribution on
(several) 3.5 inch 1.44 MB diskettes is possible as well. If you are on
Internet, we can also send the program via FTP, provided you create a user
account for this purpose on your machine and tell us the password. Please
write us which way is most convenient for you. We ask you to send an empty
tape as well if it applies.
The tape contains documentation in LATeX-format, and we hope you have the
possibility to get it printed. If you have TeX, but no LATeX, we can
provide as well the DVI-file, which you can then submit to your printer.
The improvements of the IGLO program are such that we are confident that
your computational resources will be sufficient for an IGLO calculation if
you can do a conventional Hartree-Fock calculation on the same molecule.
In most cases, the size of the disks where you have to store the
two-electron integrals will be the limiting factor.

Let us remind you the conditions under which the IGLO program is released.

1. The user is supposed to inform us at the beginning about the topic that
he wants to study and the molecules to be computed. This should help to
avoid duplication of work, the rediscovery of available results, and the
application of the IGLO methods to cases for which it has not been
designed.

2. Since the use of the IGLO program can only be recommended to scientists
which have some background in computational quantum chemistry, the user
should contact us concerning the choice of basis sets and other technical
details unless this is obvious from the available literature. He should
also inform us about unexpected difficulties or possible errors.

3. We expect to receive preprints and manuscripts in preparation, in which
IGLO results are reported, or at least the IGLO-relevant parts of those,
in particular for classes of compounds that are not studied routinely and
generally from colleagues just starting in the field.

4. The user agrees to use the IGLO program only within his research group
and not to give it to third persons without our special permission.

5. So far the IGLO program is free of charge for scientists who work in
non-profit making institutes.

__________________________________________________________________________

There are three reviews
(a few others are in press and/or going to be submitted)

W. Kutzelnigg, U. Fleischer, M. Schindler
 NMR: Basic Princ. Prog. 1990 23 165-262
 The IGLO-Method: Ab-initio Calculation and Interpretation
 of NMR Chemical Shifts and Magnetic Susceptibilities

W. Kutzelnigg, C. v. W\"ullen, U .Fleischer, R. Franke, T. v. Mourik
 in: Nuclear Magnetic Shieldings and Molecular Structure,
 J. Tossell (ed.), NATO ASI series, Kluwer, 1993 141-161
 The IGLO method. Recent developments

C. v. W\"ullen, W. Kutzelnigg
 in: Methods and Techniques in Computational Chemistry: METECC 94
 Volume B: Medium Size Systems
 E. Clementi (ed.), STEF, Cagliari, 1993 389-421
 The IGLO method. Ab-initio calculations of magnetic susceptibilities
 and NMR shielding tensors (chemical shifts)

(
additionally there is a review on the calcualtion of properties
where, of course, magnetic properties and the IGLO method are also
included

W. Kutzelnigg
 Theochem 1989 202 11-61
 Ab initio calculation of molecular properties
)

These are some refs. on the IGLO method and applications of IGLO
(see also refs. in the reviews)

M. Schindler, W. Kutzelnigg
 J. Chem. Phys. 1982 76 1919-1933
 Theory of magnetic susceptibilities and NMR chemical shifts in terms
 of localized quantities. II. Applications to some simple molecules

M. Schindler
 J. Am. Chem. Soc. 1987 109 1020-1033
 Magnetic properties in terms of localized quantities. 5. Carbocations

U. Fleischer, M. Schindler, W. Kutzelnigg
 J. Chem. Phys. 1987 86 6337-6347
 Magnetic properties in terms of localized quantities. VI. Small hydrides,
 fluorides, and homonuclear molecules of phosphorus and silicon

U. Fleischer, M. Schindler
 Chem. Phys. 1988 120 103-121
 Magnetic properties in terms of localized quantities. XI.
 Fluorine compounds of first row-elements

M. B\"uhl, N.J.E.v.E. Hommes, P.v.R. Schleyer, U. Fleischer, W. Kutzelnigg
 J. Am. Chem. Soc. 1991 113 2459-2465
 Applications and Evaluations of IGLO Chemical Shift Calculations
 for Organolithium Compounds

U. Fleischer, W. Kutzelnigg, A. Bleiber, J. Sauer
 J. Am. Chem . Soc. 1993 115 7833-7838
 $^1$H NMR Chemical Shift and Intrinsic Acidity of Hydroxyls Groups. Ab
 Initio Calculations on Catlytically Active Sites and Gas Phase Molecules

U. Fleischer, W. Kutzelnigg, P. Lazzeretti, V. M\"uhlenkamp
 J. Am. Chem . Soc. 1994 in press
 IGLO study of benzene and some of its iosmers and related molecules.
 Search for evidence of the ring-current model

Schleyer and coworkers have used the IGLO method (NMR-IGLO-ab-initio approach)
for structure elucidation in several cases
see

M. B\"uhl, P.v.R. Schleyer
 J. Am. Chem. Soc. 1992 114 477-491
 Application and Evaluation of ab Initio Chemical Shift Calculations for
 Boranes and Carboranes. How Reliable Are "Accurate" Experimental Structures?

and refs cited therein

direct IGLO (DIGLO) is described in

U. Meier, C. v. W\"ullen, M. Schindler
 J. Comp. Chem. 1992 13 551
 Ab initio calculation of magnetic properties by the "direct" IGLO method

multiconfigurational (MC) IGLO is described in
C. v. W\"ullen, W. Kutzelnigg
 Chem. Phys. Letters 1993 205 563
 The MC-IGLO method

see also

W. Kutzelnigg, C. v. W\"ullen, U .Fleischer, R. Franke, T. v. Mourik
 in: Nuclear Magnetic Shieldings and Molecular Structure,
 J. Tossell (ed.), NATO ASI series, Kluwer, 1993 141-161
 The IGLO method. Recent developments

From ifm.oos@macpost.lidac.liu.se  Wed Mar 16 08:41:54 1994
Received: from mailgw.liu.se  for ifm.oos@macpost.lidac.liu.se
	by www.ccl.net (8.6.4/930601.1506) id IAA29258; Wed, 16 Mar 1994 08:16:17 -0500
Received: from macpost.lidac.liu.se by mailgw.liu.se with SMTP
	(5.61-bind 1.2+ida/IDA-1.2.8.2/LTH) id AA19246; Wed, 16 Mar 94 14:15:19 +0100
Subject: Pseudo-Jahn-Teller effect
To: CHEMISTRY@ccl.net
From: Anton van Oosten <oos@IFM.LiU.SE>
Date: Wed, 16 Mar 94 14:16:06 +0100
Message-Id: <940316.141606.22979@macpost.lidac.liu.se>


Hi. I regularly encounter the 'pseudo-Jahn-Teller effect' as 
an explanation for symmetry lowering when the Jahn-Teller 
theorem does not apply. What is the theorical basis of this 
term ? Or does it only state what did *not* cause the 
phenomenon ?

Any comments or literature references are welcome !

_____________________________________________________
Anton Van Oosten
University of Linkoeping     Internet: oos@ifm.liu.se
IFM/FOA, FOA-huset           Phone:    +46  13 282380
S-581 83 LINKOEPING SWEDEN   Fax:      +46  13 142337       
_____________________________________________________

From Leif.Laaksonen@pobox.csc.fi  Wed Mar 16 09:41:53 1994
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Date: Wed, 16 Mar 1994 16:21:03 +0200
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Mime-Version: 1.0
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To: h.rzepa@ic.ac.uk (Henry Rzepa) (Henry Rzepa)
From: Leif.Laaksonen@csc.fi
Subject: Re: CCL:Legal issues about stuff put under Mosaic
Cc: chemistry@ccl.net




Henry Rzepa raised several interesting questions. As it looks to me the
publishers have not made up their mind about the new techniques. Statements
like "they reserved the right to all electronic storage and distribution
rights to the material I had submitted to them" sounds horrifying to me.
I can understand that a publisher owns the rights to distribute the material
in the format THEY have prepared bur everything more than that sounds very
drastic.

It's very true that quite a lot could be published (distributed) already
without a publisher. The key question is (as Henry Rzepa pointed out)
how the scientific quality of the material could be guaranteed.

The idea about the decryption key sounds interesting. However, I just wonder 
how well it would work in "real world" applications. One other thing comes
here into my mind which has to do with the abuse of the WWW material.
I just wonder how many research applications and publications there will
soon around which have been glued together from files available in 
the WWW space. Some kind of a decryption key could prevent this abuse.

-leif laaksonen

-------------------------------------------------------------------
 Leif Laaksonen                     |
 Center for Scientific Computing    | Phone:      358 0 4572378
 P.O. Box 405                       | Telefax:    358 0 4572302
 FIN-02101 Espoo                    | Voice Mail: 358 486257407
 FINLAND                            | Mail:  Leif.Laaksonen@csc.fi
--------URL: http://www.csc.fi/lul/leif/leif.laaksonen.html--------

              New opinions are always suspected, and
              usually opposed, without any other 
              reason but because they are not already
              common.

                                   John Locke
-------------------------------------------------------------------



From Leif.Laaksonen@pobox.csc.fi  Wed Mar 16 09:46:11 1994
Received: from pobox.csc.fi  for Leif.Laaksonen@pobox.csc.fi
	by www.ccl.net (8.6.4/930601.1506) id JAA29848; Wed, 16 Mar 1994 09:22:54 -0500
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Date: Wed, 16 Mar 1994 16:21:03 +0200
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X-Sender: laaksone@finsun.csc.fi
Mime-Version: 1.0
Content-Type: text/plain; charset="us-ascii"
To: h.rzepa@ic.ac.uk (Henry Rzepa) (Henry Rzepa)
From: Leif.Laaksonen@csc.fi
Subject: Re: CCL:Legal issues about stuff put under Mosaic
Cc: chemistry@ccl.net




Henry Rzepa raised several interesting questions. As it looks to me the
publishers have not made up their mind about the new techniques. Statements
like "they reserved the right to all electronic storage and distribution
rights to the material I had submitted to them" sounds horrifying to me.
I can understand that a publisher owns the rights to distribute the material
in the format THEY have prepared bur everything more than that sounds very
drastic.

It's very true that quite a lot could be published (distributed) already
without a publisher. The key question is (as Henry Rzepa pointed out)
how the scientific quality of the material could be guaranteed.

The idea about the decryption key sounds interesting. However, I just wonder 
how well it would work in "real world" applications. One other thing comes
here into my mind which has to do with the abuse of the WWW material.
I just wonder how many research applications and publications there will
soon around which have been glued together from files available in 
the WWW space. Some kind of a decryption key could prevent this abuse.

-leif laaksonen

-------------------------------------------------------------------
 Leif Laaksonen                     |
 Center for Scientific Computing    | Phone:      358 0 4572378
 P.O. Box 405                       | Telefax:    358 0 4572302
 FIN-02101 Espoo                    | Voice Mail: 358 486257407
 FINLAND                            | Mail:  Leif.Laaksonen@csc.fi
--------URL: http://www.csc.fi/lul/leif/leif.laaksonen.html--------

              New opinions are always suspected, and
              usually opposed, without any other 
              reason but because they are not already
              common.

                                   John Locke
-------------------------------------------------------------------



From loki@amethyst.Chemie.Uni-Dortmund.DE  Wed Mar 16 10:42:05 1994
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From: loki@amethyst.Chemie.Uni-Dortmund.DE (Lothar Koniczek)
Message-Id: <9403161501.AA17188@amethyst.Chemie.Uni-Dortmund.DE>
Subject: CCL:Legal issues about stuff put under Mosaic
To: chemistry@ccl.net
Date: Wed, 16 Mar 1994 16:01:42 +0100 (NFT)
X-Mailer: ELM [version 2.4 PL2]
Content-Type: text
Content-Length: 3613


-Dr Henry Rzepa writes:
>
>-leif laaksonen writes:
>
>>
>>We have been running a WWW server here for some time in biochemistry,
>>computational chemistry and mathematics. I have been fascinated by the
>>possibilities Mosaic has. To make the information setup as complete
>>and good as possible I have also put up some of my publications.
>>
>>The question is now. Do I have the right to make the text and figures
>>from my publications publicly available through Mosaic? When a manuscript gets
>>accepted we usually have to sign the paper where we give the rights to
>>publish the manuscript to a publisher.
>>
>>Could somebody explain me which rights we are giving away to the publisher?
>>Are the publishers very strict about this issue? For me it sounds very
>>strange if we have agreed to give away the "words" and information in our
>>publications. Or are we just prohibited to use the layout and setting in which
>>the manuscript gets published in a journal?
>
>
>The short answer is that every paper has to be analysed on a per
>case basis. In my own publishing of RSC material, I asked permission
>to mount it purely as a pilot project, with no committment from the
>RSC involved. They were kind enough to grant me this permission,
>although also making it clear that this permission was not generic.
>I gather a more formal statement will be included in the instructions to
>authors in due course. Another publisher gave me the more formal
>answer "they reserved the right to all electronic storage and distribution
>rights" to the material I had submitted to them. I am still waiting
>clarification if this means that I cannot store the papers on floppy or
>hard disk.
>

Hm, have you thought about rewriting the text without changing the meaning
of the paper. Well, it seems to me that some scientists write articles
which have the same contents and are published in different journals.

From a different point of view, the restriction of publishing an article
in only one journal serves as a garantee too, that there will be only
ONE citation possible. Just imagine that you have written an
article about superconductivity, published for example in
J. phys. soc......
then you will put a copy on 
URL: http://netweb.anywhere.net/publish/article.html
So this can be cited twice:
 [1] Superconductivity, H. Rzepa, J. phys. soc........
 [2] Superconductivity, H. Rzepa, http://netweb.anywhere.net/publish/article.html

To a lot of readers it may occur, that you have written two different
articles concerning superconductivity.
Well, i think one should think about where to publish an article, cause
the WWW is a publishing media same as a scientific newsletter.

As a matter of fact you have three choices:
  1.) Put a message on a Web-Server where to find your published article
  2.) Rewrite your article for the Web
  3.) Write an article and publish it ONLY via Web, but have in mind
      that not all scientists have access to the Web or even know
      of it.


Please, don't misunderstand me. This is not critics or even a flame.
These are just my thoughts to this subject. Anyway it will be a nice
idea setting up a Web-Server for scientific publications.


KEYBOARD FAILURE
PRESS ANY KEY TO RESUME                       ---IBM

----------------------------------------------------------------------------
| Name:		Dipl.-Chem. Lothar Koniczek				   |
| Working at:	University of Dortmund (Germany) / Department of Chemistry |
| E-mail:	loki@amethyst.chemie.uni-dortmund.de			   |
| Voice:	+49 0231 755-3891					   |
----------------------------------------------------------------------------


From schw0531@compszrz.zrz.tu-berlin.de  Wed Mar 16 11:41:53 1994
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	  id AA06068; Wed, 16 Mar 1994 16:39:32 +0100
Date: Wed, 16 Mar 94 16:39:32 +0100
From: Helmut Schwarz <schw0531@compszrz.zrz.tu-berlin.de>
Message-Id: <9403161539.AA28035@compszrz.zrz.tu-berlin.de>
To: CHEMISTRY@ccl.net
Subject: C28



Dear Netters,
 Could somebody provide me with cartesian coordinates of the
C28 carbon cluster ?

Jan Hrusak

schw0531@compszrz.zrz.tu-berlin.de


From chp1aa@surrey.ac.uk  Wed Mar 16 11:44:46 1994
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	by www.ccl.net (8.6.4/930601.1506) id LAA01970; Wed, 16 Mar 1994 11:32:45 -0500
Via: uk.ac.surrey; Wed, 16 Mar 1994 15:31:11 +0000
Via: central.surrey.ac.uk; Wed, 16 Mar 94 15:31:06 GMT
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          Wed, 16 Mar 1994 15:31:04 GMT
From: Mr Andrew D Allen <chp1aa@surrey.ac.uk>
Message-Id: <9403161531.AA22990@central.surrey.ac.uk>
Subject: CCL: QM optimisation of triple bonded systems
To: chemistry@ccl.net
Date: Wed, 16 Mar 94 15:31:03 GMT
Mailer: Elm [revision: 70.85]


This may be a FAQ, so reply to me directly to avoid the flames...

	How to you get QM packages such as MNDO, AM1, PM3 etc to accept 
systems such as H-C#C-H (ethyne, acetylene) without them complaining about
the atomes being in a stright line...

Andy
--
################################################################################
Structural and Computation Chemistry Group__________chp1aa@uk.ac.surrey - JANET.
Department of Chemistry_____________________________phone__+44(483)-300800-2632.
University of Surrey________________________________fax_________+44(483)-300803.
Guildford, Surrey, GU2 5XH, UK______________________fpt____________131.227.110.2
################################################################################

From whobey@WPI.EDU  Wed Mar 16 11:47:17 1994
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	by www.ccl.net (8.6.4/930601.1506) id LAA02029; Wed, 16 Mar 1994 11:37:12 -0500
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From: William D Hobey <whobey@WPI.EDU>
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Date: Wed, 16 Mar 1994 11:37:07 -0500
Message-Id: <199403161637.LAA12731@wpi.WPI.EDU>
To: CHEMISTRY@ccl.net
Subject: Pseudo-Jahn-Teller Effect


In reply to Anton Van Oosten's question, I interpret the Jahn-Teller Effect
as the coupling of two degenerate electronic states through a vibrational
mode of motion, while the Pseudo-Jahn-Teller Effect is the coupling of two
nearly degenerate electronic states through a vibration. Mathematically,
the only difference is that the diagonal matrix elements (in, say, a
perturbation treatment) are equal in one case, and differ to a "small"
extent (of the order of vibrational energies) in the other. Physically,
there appears to be no significant difference between the two cases. For
basic theory see

W.D.Hobey and A.D.McLachlan, "Dynamical Jahn-Teller Effect in Hydrocarbon
Radicals", J. Chem. Phys. 33, 1695 (1960).

For a simple minded application, see

W.D.Hobey, "Vibronic Interactions of Nearly Degenerate States in Substituted
Benzene Anions", J. Chem. Phys. 43, 2187 (1965).

				Bill Hobey

From h.rzepa@ic.ac.uk  Wed Mar 16 13:41:54 1994
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Date: Wed, 16 Mar 1994 18:08:26 +0000
To: CHEMISTRY@ccl.net
From: h.rzepa@ic.ac.uk (Henry Rzepa) (Henry Rzepa)
Subject: www/publishing and Encryption


In an earlier message, I raised the possibility of encrypting www
documents. I was not the first. I am given to understand that the
www organisation in CERN has indeed been approached by
publishers wishing to encrypt www documents. The idea is that a
future protocol would include this capability.  Of course one may
surmise that two types of decryption key might emerge;
those which you pay for and those for which you get free (ie
the authors themselves have paid all the costs involved)
It will indeed be an interesting test of market forces as to which
prevails!

If anyone finds any draft www or Internet documents relating to this
(my information was purely over the phone) please let me know.


Dr Henry Rzepa, Dept. Chemistry, Imperial College, LONDON SW7 2AY;
rzepa@ic.ac.uk via Eudora 2.02, Tel:+44  71 225 8339, Fax:+44 71 589 3869.
From June '94: (44) 171 584 5774, Fax: (44) 171 584 5804
http://www.ch.ic.ac.uk/rzepa.html




From mac134@herald.usask.ca  Wed Mar 16 14:41:57 1994
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Date: Wed, 16 Mar 1994 13:36:47 -0600 (CST)
From: Mahmood Chamankhah <mac134@herald.usask.ca>
Subject: Any info regarding workshop or meeting held in Chicago?
To: Chemistry@ccl.net
In-Reply-To: <199403092349.SAA00809@www.ccl.net>
Message-Id: <Pine.3.88.9403161317.A22084-0100000@herald.usask.ca>
Mime-Version: 1.0
Content-Type: TEXT/PLAIN; charset=US-ASCII





 Hi everybody;
 
 I heared about a "meeting or a workshop on molecular modeling" that will be 
 held in Chicago next summer (July).
 
 I'm looking for any info on that, since seems to me that this is going to 
 be sponsored be an institution (e.g. University of Illinois) rather than 
 industry.
 
 Any response is graetely appreciated.
 
 Yours all
 
 Mahmood Chamankhah, Pharm.D.            Fax Number: 306-966-6377
 College of Pharmacy                     E-mail: Chamankhah@skyfox.usask.ca
 University of Saskatchewan                      Mac134@herald.usask.ca
 Saskatoon, Sask.
 Canada S7N 1L7
 

From 100012.1163@CompuServe.COM  Wed Mar 16 15:41:55 1994
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Date: 16 Mar 94 15:08:52 EST
From: "Rainer Stumpe 100012,1163" <100012.1163@CompuServe.COM>
To: <chemistry@ccl.net>
Subject: Legal issue
Message-ID: <940316200851_100012.1163_BHL62-1@CompuServe.COM>


To:   >internet:chemistry@ccl.net
From 100012.1163@compuserve.com
Subj: Re: Legal issues about Mosaic

Dear Fellow Netters,

Let me add my comments to the discussion. I am a publisher,
however, the view expressed here may not be the official view
of Springer-Verlag.

Under the German Copyright law, we understand that an author
implicitly accepts the conditions for publication by submitting
a paper to the journal's editors. The publication contract is
closed by the note of acception. From that moment, the author
is bound to follow the conditions. While the author's right on
his intellectual property remains with him, he transfers the
right to print, publish, distribute and sell through-out the
world the journal containing his contribution. This transfer is
EXCLUSIVE for one year. After that time, the transfer is non-
exclusive, i.e. the author may submit the paper to another
publisher or distribute copies himself. Beware: not copies of
the published contribution, as the form of the printed version
remains the property of the publisher. The publisher's
continues to have the original rights.

There are many more agreements, usually negotiated by
associations of scientists and publishers; there are
international codes of practice, e.g. among STM publishers
(Scientific, Technical, Medical). All that material fills
volumes of a library and it would lead too far to explicit the
whole beauty of International Copyright. To answer the
questions raised earlier, the above might suffice.

The question whether or not it is permitted to make the
contents of a paper submitted or to be submitted to a journal
publicly available is to my knowledge not finally answered. Let
us take a practical approach, however. Making the result of an
scientific publication publicly available is only one side of
the coint. You as authors should also be aware that you want to
document the priority of solving a problem. How can you do that
on an internet server? Remember, we still live in a time where
official documentation is bound to the printed form! Just
imagine, a competitor by chance reads your innovative paper and
submits the result to a journal. YOUR discovery will for ever
be attributed to that plagiator.

Legally speaking, submitting a paper to a journal after the
contents are placed under Mosaic would constitute an act of
fraud. The publisher might enter the contract without knowing
you were no longer in the position to grant exclusive
publication right. Do not be afraid: I do not think any
publisher would prosecute you (at least not until a valiant
publisher started a court suit to clarify the question).

I would recommend that any author informs the publisher that he
has placed the manuscript on a server at the time of
submission. That would leave the choice to enter the contract
with the author to the publisher. At least the publisher could
not argue he entered the contract ignorant.

Personally, I would grant an author the right to put his
manuscript on a server, if he properly cites the journal. Of
course, I strongly recommend to do this only AFTER publication
(the priority issue, remember?). I would also suggest to add
the server's address to the paper when receiving the proofs.

Hope it helps you make the right decission.
Sincerely,

Dr. Rainer Stumpe
Sciences Publisher
Springer-Verlag
Tiergartenstr. 17
D-69121 Heidelberg

Phone: +49-(0)6221-487 310
Fax:   +49-(0)6221-487 366
Internet: Stumpe@spint.compuserve.com


From BROWNF@scri.fsu.edu  Wed Mar 16 17:41:58 1994
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From: <BROWNF@scri.fsu.edu>
Date: Wed, 16 Mar 1994 17:40:45 -0500 (EST)
To: BROWNF@scri.fsu.edu, chemistry@ccl.net
Message-Id: <940316174045.35201a99@scri.fsu.edu>
Subject: Papers on internet


In the latest issue of Sigma Xi's "American Scientist" (/
Volume 82, no. 2, page 108) there is an article by Brian Hayes
entitled "The Network Newstand" which discusses many of the issues
associated with papers on the internet.  According to the article, there
are currently 137 "journals, magazines, newsletters and other
periodicals" available on the internet.

Frank Brown
Chemistry Department
Tallahassee Community College
Tallahassee, FL  32304
email: brownf@scri.fsu.edu

From bruce@dggpi2.chem.purdue.edu  Wed Mar 16 17:46:26 1994
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Date: Wed, 16 Mar 94 16:53:00 -0500
From: bruce@dggpi2.chem.purdue.edu (Bruce Luxon)
Message-Id: <9403162153.AA14263@dggpi2.chem.purdue.edu>
To: CHEMISTRY@ccl.net
Subject: MORASS NEWS



RE: Program MORASS for NMR Structural Characterization and Simulation

MORASS (Multiple Overhauser Relaxation AnalysiS and Simulation) has
been available over the net for about a year now. We are attempting to
put together a user's list to get some idea how many users we have and
what their experiences are. This would also allow us to distribute update
information quickly and easily. If you are using MORASS (or have used it), 
could you please send me an email note to that effect and please include
any comments you would like (the more the better, don't be bashful).

Thanks in advance.

Bruce
____________________________________________________________________________
|                                      |                                   |
|"You can't always get what you want,  | Dr. Bruce A. Luxon                |
|   But if you try sometimes,          | Chemistry Department              |
|     You just might find              | Purdue University                 |
|       You get what you need ..."     | W. Lafayette, IN  47907           |
|                                      | (317)494-5289; Fax (317)494-0239  |
|                         Mick Jagger  | bruce@dggpi2.chem.purdue.edu      |
|______________________________________|___________________________________|




From states@ibc.wustl.edu  Wed Mar 16 19:41:58 1994
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From: states@ibc.wustl.edu (David J. States)
Message-Id: <9403162345.AA20691@ibc.WUStL.EDU>
To: chemistry@ccl.net, 100012.1163@CompuServe.COM
Subject: Re: CCL:Legal issue
X-Sun-Charset: US-ASCII
Content-Length: 2532


While Rainer Stumpe has made many valuable contributions to the CCL,
I must take issue with this posting:

|> Under the German Copyright law, we understand that an author
|> implicitly accepts the conditions for publication by submitting
|> a paper to the journal's editors. ...

But implicit contracts are alway subordinate to explicit contracts such
as a cover letter stating that all or part of a manuscript has been
previously distributed.

|> The question whether or not it is permitted to make the
|> contents of a paper submitted or to be submitted to a journal
|> publicly available is to my knowledge not finally answered. ...

Again, explicit negotiations subordinate any implicit agreements.
If the cover letter states that a manuscript will also be electronically
distributed, the publisher may refuse to publish it.  If the publisher
accepts the manuscript under those terms, they have no grounds for
a later complaint.

|> Let
|> us take a practical approach, however. Making the result of an
|> scientific publication publicly available is only one side of
|> the coint. You as authors should also be aware that you want to
|> document the priority of solving a problem. How can you do that
|> on an internet server? Remember, we still live in a time where
|> official documentation is bound to the printed form! Just
|> imagine, a competitor by chance reads your innovative paper and
|> submits the result to a journal. YOUR discovery will for ever
|> be attributed to that plagiator.

On the other hand, it is not unusual for many months to elapse between
the time a manuscript is submitted and the time a hardcopy journal
appears.  If you COMPETITOR's results are distributed throughout
the world months ahead of your own, he will get credit regardless
of who really got the data first.  As far as documenting priority,
the electronic version will be time and date stamped and archived
around the world.   US patent law certainly considers electronic
publication as well as hardcopy in establishing dates and priority.

|> Legally speaking, submitting a paper to a journal after the
|> contents are placed under Mosaic would constitute an act of
|> fraud. ...

This is self-serving nonsense.  Publishers may decline to publish
manuscripts that are independently distributed.  That is a business
decision on their part.  The author's only responsibility is to inform
the publisher of such arrangements at the time of submission.

David States
Institute for Biomedical Computing / Washington University in St. Louis

From kr@shell.portal.com  Wed Mar 16 20:42:02 1994
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From: kr@shell.portal.com (kr)
Subject: Re: CCL:Legal issues about stuff put under Mosaic


At 16:21 3/16/94 +0200, Leif.Laaksonen@csc.fi wrote:
>It's very true that quite a lot could be published (distributed) already
>without a publisher. The key question is (as Henry Rzepa pointed out)
>how the scientific quality of the material could be guaranteed.

For getting inspired by what a world might look like with individual
publishing on a densely inter-knitted hypertext system, where issues of
reputation, reviews, and filtering become of major importance, I recommend
reading chapter 14 "The Network of Knowledge" in "Engines of Creation" by
K. E. Drexler, Anchor/Doubleday, 1986. The remainder of the book is just as
excellent, illustrating what chemistry will be like in the not too distant
future.

The issue of scientific quality of net-published articles can be assured if
mechanisms are put into place whereby people can comment on the quality and
read-worthiness of other papers, and readers will quickly learn to get
their pointers from high quality reviewers, whose judgment they trust.


Greetings
Markus Krummenacker



From apa@adfa.oz.au  Wed Mar 16 20:47:05 1994
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To: chemistry@ccl.net
From: apa@adfa.oz.au (Alan Arnold)
Subject: Re:Legal issues about stuff put under Mosaic


Leif Laaksonen writes

>We have been running a WWW server here for some time in biochemistry,
>computational chemistry and mathematics. I have been fascinated by the
>possibilities Mosaic has. To make the information setup as complete
>and good as possible I have also put up some of my publications.

... some stuff deleted

>In principle (I believe) it is also forbidden in Finland to include
>people's names into services like Mosaic. This should fall under the
>regulations of building data bases containing personal information and
>making them publicly available.
>and lots of very pertinent questions re WWW and copyright etc

Since I have recently implemented the Australian Chemical WWW server
(http://apamac.ch.adfa.oz.au), I too am interested in hearing some
comments. For example: What are the ACS or Royal Society of Chemistry
attitudes to Web-available manuscripts etc. What are problems with publicly
available lists of email addresses etc.  How does this impinge on 'mailing
lists' like CCL? I'm considering implementing an OzChem mailing list for
teaching/research/admin  interests of the Australian chemical community.
The advantages of such a list seem obvious to me, but some discussion of
the pitfalls would be extremely helpful!



----
Alan Arnold, Chemistry Department, University College (UNSW)
Australian Defence Force Academy,  CANBERRA  ACT 2601 Australia
voice:+61 6 268 8080  fax:+61 6 268 8002 e-mail: apa@adfa.oz.au
web: http://apamac.ch.adfa.oz.au/




