From owner-chemistry@ccl.net Fri Aug 19 09:38:56 2005
From: "CCL" <owner-chemistry : server.ccl.net>
To: CCL
Subject: CCL: W:Subscribe me please
Message-Id: <-28977-050819091541-13477-jTKKlThOvCLwkE03HCXsVw : server.ccl.net>
X-Original-From: "Ary RodriguesFerreira Junior" <junior : aryjr.com>


Sent to CCL by: "Ary RodriguesFerreira Junior" <junior : aryjr.com>
Please, I'm a chemistry student from Brazil and I want post questions about computational chemistry in CCL.


From owner-chemistry@ccl.net Fri Aug 19 09:27:32 2005
From: "CCL" <owner-chemistry:-:server.ccl.net>
To: CCL
Subject: CCL: GaussView problem
Message-Id: <-28976-050819082105-11262-jTKKlThOvCLwkE03HCXsVw:-:server.ccl.net>
X-Original-From: "H S Clayton" <clayths:-:unisa.ac.za>
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Sent to CCL by: "H S Clayton" <clayths:-:unisa.ac.za>
Dear CCl'ers

I am experiencing problems running gaussview software on a linux machine.

The software was installed worked with no hitches for a few weeks and now the following error message appears when trying to start the application.

/usr/local/gv/gview: symbol lookup error: /usr/lib/libfontconfig.so.1: undefined symbol: FT_Get_BDF_Property


Any information on how to solve this problem or any suggestions  would be greatly appreciated.

Thanks
clayths:-:unisa.ac.za


-------------------------------------------------------------
Hadley Clayton
Department of Chemistry
University of South Africa
Pretoria, South Africa

+27 (0) 12 429 8021 Tel.
+27 (0) 12 429 8004 Tel.
+27 (0) 12 429 8549 Fax.

---------------------------------------------------------------------------
This message (and attachments) is subject to restrictions and a disclaimer.  
Please refer to http://www.unisa.ac.za/disclaimer for full details.
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<<<<gwavasig>>>>
<<<< gwavasig >>>>


From owner-chemistry@ccl.net Fri Aug 19 14:02:53 2005
From: "CCL" <owner-chemistry|"|server.ccl.net>
To: CCL
Subject: CCL: Molecular Mechanics
Message-Id: <-28978-050819123741-22316-jTKKlThOvCLwkE03HCXsVw|"|server.ccl.net>
X-Original-From: "Ary Junior" <junior|"|aryjr.com>
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Sent to CCL by: "Ary Junior" <junior|"|aryjr.com>
This is a multi-part message in MIME format.

------=OPENWEBMAIL_ATT_0.931939413611875
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	charset=iso-8859-1

Hello! I'm here with a Computational Chemistry book by Christopher J.
Cramer [1] and there is an introduction to Molecular Mechanics where I
found the Potentical Energy Surface functional forms . If I want,
through any computational method, to minimize the function that describe
the bond stretching between two carbons that, in accordance with the
book, is used in the MM3 [2]:

U(rab) = 0.5 * [kabcc + kabcc3 * (rab -rabcc) + kabcc4 * (rab - rabcc)2]
* (rab - rabcc)2  (Eq. 1)

Where:

- rab is the independent variable
- kabcc is the the bond stretching constant for a C-C bond
- rabcc is the equilibrium bond lengths

I've found that constants in the google [3], and I get the values kabcc
= 22,97 eV/A2 and rabcc = 1,51 A (for an ethane molecule). Now I quest:
who define and supplies these constants? How these constants are
obtained? Who create the Force Field research these values? For example,
the Dr. Norman L. Allinger [4], when create the MM2 [5], he himself
searched that constants in organic molecules and, with any computational
method it found the minimal values for the a Eq. 1?

[1] http://pollux.chem.umn.edu/~cramer/
[2] http://europa.chem.uga.edu/allinger/mm2mm3.html#mm2mm3-mm3
[3] http://portellen.phycmt.dur.ac.uk/sjc/thesis_dlc/node93.html
[4] http://europa.chem.uga.edu/allinger/allinger/allinger.html
[5] http://europa.chem.uga.edu/allinger/mm2mm3.html#mm2mm3-mm2

Thanks very much for your time.

[]s

Ary Junior
 

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<font size=3D"2">Hello! I'm here with a Computational Chemistry book by Chr=
istopher=20
J.
=20
<br />
Cramer [1] and there is an introduction to Molecular Mechanics where=20
I
=20
<br />
found the Potentical Energy Surface functional forms . If I=20
want,
=20
<br />
through any computational method, to minimize the function that=20
describe
=20
<br />
the bond stretching between two carbons that, in accordance with=20
the
=20
<br />
book, is used in the MM3=20
[2]:
=20
<br />
=20
<br />
U(rab) =3D 0.5 * [kabcc + kabcc3 * (rab -rabcc) + kabcc4 * (rab -=20
rabcc)2]
=20
<br />
* (rab - rabcc)2 =A0(Eq.=20
1)
=20
<br />
=20
<br />
Where:
=20
<br />
=20
<br />
- rab is the independent=20
variable
=20
<br />
- kabcc is the the bond stretching constant for a C-C=20
bond
=20
<br />
- rabcc is the equilibrium bond=20
lengths
=20
<br />
=20
<br />
I've found that constants in the google [3], and I get the values=20
kabcc
=20
<br />
=3D 22,97 eV/A2 and rabcc =3D 1,51 A (for an ethane molecule). Now I=20
quest:
=20
<br />
who define and supplies these constants? How these constants=20
are
=20
<br />
obtained? Who create the Force Field research these values? For=20
example,
=20
<br />
the Dr. Norman L. Allinger [4], when create the MM2 [5], he=20
himself
=20
<br />
searched that constants in organic molecules and, with any=20
computational
=20
<br />
method it found the minimal values for the a Eq.=20
1?
=20
<br />
=20
<br />
[1] <a target=3D"_blank" href=3D"http://pollux.chem.umn.edu/~cramer/">http:=
//pollux.chem.umn.edu/~cramer/</a>
=20
<br />
[2] <a target=3D"_blank" href=3D"http://europa.chem.uga.edu/allinger/mm2mm3=
.html#mm2mm3-mm3">http://europa.chem.uga.edu/allinger/mm2mm3.html#mm2mm3-mm=
3</a>
=20
<br />
[3] <a target=3D"_blank" href=3D"http://portellen.phycmt.dur.ac.uk/sjc/thes=
is_dlc/node93.html">http://portellen.phycmt.dur.ac.uk/sjc/thesis_dlc/node93=
.html</a>
=20
<br />
[4] <a target=3D"_blank" href=3D"http://europa.chem.uga.edu/allinger/alling=
er/allinger.html">http://europa.chem.uga.edu/allinger/allinger/allinger.htm=
l</a>
=20
<br />
[5] <a target=3D"_blank" href=3D"http://europa.chem.uga.edu/allinger/mm2mm3=
.html#mm2mm3-mm2">http://europa.chem.uga.edu/allinger/mm2mm3.html#mm2mm3-mm=
2</a>
=20
<br />
=20
<br />
Thanks very much for your=20
time.
=20
<br />
=20
<br />
[]s
=20
<br />
=20
<br />
Ary=20
Junior
=20
<br />
</font>
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</HTML>


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From owner-chemistry@ccl.net Fri Aug 19 15:12:54 2005
From: "CCL" <owner-chemistry[#]server.ccl.net>
To: CCL
Subject: CCL: Jaguar & broken symmetry
Message-Id: <-28979-050819135323-25063-jTKKlThOvCLwkE03HCXsVw[#]server.ccl.net>
X-Original-From: "Dr. Peter Burger" <chburger[#]aci.unizh.ch>
Content-Type: TEXT/PLAIN; charset=US-ASCII
MIME-Version: 1.0


Sent to CCL by: "Dr. Peter Burger" <chburger[#]aci.unizh.ch>
Hi CCLers,

anyone willing to share his knowlegde/technical recipe on
how to do broken symmetry calculations with Jaguar,
i.e. calculate antiferromagnetic coupling parameters.

Best regards

Peter


From owner-chemistry@ccl.net Fri Aug 19 15:38:19 2005
From: "CCL" <owner-chemistry|-|server.ccl.net>
To: CCL
Subject: CCL: GaussView problem
Message-Id: <-28980-050819151311-8081-jTKKlThOvCLwkE03HCXsVw|-|server.ccl.net>
X-Original-From: "Ary Junior" <junior|-|aryjr.com>
Content-Type: text/plain;
	charset=iso-8859-1
MIME-Version: 1.0


Sent to CCL by: "Ary Junior" <junior|-|aryjr.com>
Check if exists any file like "/usr/lib/libfontconfig.so.1.0.4". If true, then you can
create a simbolic link with the command line:

ln -s /usr/lib/libfontconfig.so.1.0.4 /usr/lib/libfontconfig.so.1

And check if it works.

[]s

Ary Junior

original message >>>

Dear CCl'ers

I am experiencing problems running gaussview software on a linux machine.

The software was installed worked with no hitches for a few week
    and now the following error message appears when trying t
    start the application.

/usr/local/gv/gview: symbol lookup error: /usr/lib/libfontconfi
   .so.1: undefined symbol: FT_Get_BDF_Property


Any information on how to solve this problem or any suggestion
     would be greatly appreciated.

Thanks
clayths:-:unisa.ac.za


-------------------------------------------------------------
Hadley Clayton
Department of Chemistry
University of South Africa
Pretoria, South Africa

+27 (0) 12 429 8021 Tel.
+27 (0) 12 429 8004 Tel.
+27 (0) 12 429 8549 Fax.

---------------------------------------------------------------------------
This message (and attachments) is subject to restrictions and a disclaimer.
Please refer to http://www.unisa.ac.za/disclaimer for full details.
---------------------------------------------------------------------------
<<<>>>
<<<< gwavasig >>>>


From owner-chemistry@ccl.net Fri Aug 19 17:25:24 2005
From: "CCL" <owner-chemistry ~~ server.ccl.net>
To: CCL
Subject: CCL: W:Want to be added to your (CCL) list.
Message-Id: <-28981-050819171837-14866-jTKKlThOvCLwkE03HCXsVw ~~ server.ccl.net>
X-Original-From: "Stefan --------------------- Motiu" <s.motiu ~~ csuohio.edu>


Sent to CCL by: "Stefan --------------------- Motiu" <s.motiu ~~ csuohio.edu>
Hello, 
   My name is Stefan Motiu. I am a (computational) doctoral student at CSU, Ohio. I have asked, on a previous occasion, to be signed to your (CCL) list, but to no avail. Do you mind signing me to the (CCL) list?
Dr. Valentin Gogonea, is my advisor (if you need to check anything with him regarding the veracity of the statements and information rendered herein). He may be reached at (216) 875-9717.   
If you have any questions, you may respond to me at any of the following e-mail address. 
1). s.motiu ~~ csuohio.edu,
2). Talposanul ~~ hotmail.com, or at, 
3) taoposanul ~~ yahoo.com.