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From: Daniele Spera <daniele@bioem.ing.uniroma1.it>
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Subject: PCM calc with G94
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Dera CCLers,

did anyone ever perform PCM calculation using G94 code? I have been
running SP jobs
over a porphin ring with SCRF+PCM and Nosymm keywords at HF 6-31G(d)
level. In
some cases I didn't manage to get convergence, yet when I did, there
were lines in the
output file about a warning message during Tomasi II Approximation:

Tomasi Approximation II
 Iteration number   1
 Iteration number   2 MaxDiff  0.148983964393E-01
 Iteration number   3 MaxDiff  0.295825718481E-01
 Iteration number   4 MaxDiff  0.673842760811E-01
 Warning:  Deleting charge of infinity.
 Warning:  Deleting charge of infinity.
 Warning:  Deleting charge of infinity.
 Iteration number   5 MaxDiff  0.154191696315
 Warning:  Deleting charge of infinity.
 Warning:  Deleting charge of infinity.
 Iteration number   6 MaxDiff  0.310289858534
 Iteration number   7 MaxDiff  0.989697254870E-02
 Iteration number   8 MaxDiff  0.135299873542E-02

Does anyone know what it means?
Tahnk you

Daniele Spera

--
_____________
Daniele Spera
Universita' di Roma "La Sapienza", Italy
E-mail: daniele@bioem.ing.uniroma1.it



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<HTML>
Dera CCLers,

<P>did anyone ever perform PCM calculation using G94 code? I have been
running SP jobs
<BR>over a porphin ring with SCRF+PCM and Nosymm keywords at HF 6-31G(d)
level. In
<BR>some cases I didn't manage to get convergence, yet when I did, there
were lines in the
<BR>output file about a warning message during Tomasi II Approximation:

<P>Tomasi Approximation II
<BR>&nbsp;Iteration number&nbsp;&nbsp; 1
<BR>&nbsp;Iteration number&nbsp;&nbsp; 2 MaxDiff&nbsp; 0.148983964393E-01
<BR>&nbsp;Iteration number&nbsp;&nbsp; 3 MaxDiff&nbsp; 0.295825718481E-01
<BR>&nbsp;Iteration number&nbsp;&nbsp; 4 MaxDiff&nbsp; 0.673842760811E-01
<BR>&nbsp;Warning:&nbsp; Deleting charge of infinity.
<BR>&nbsp;Warning:&nbsp; Deleting charge of infinity.
<BR>&nbsp;Warning:&nbsp; Deleting charge of infinity.
<BR>&nbsp;Iteration number&nbsp;&nbsp; 5 MaxDiff&nbsp; 0.154191696315
<BR>&nbsp;Warning:&nbsp; Deleting charge of infinity.
<BR>&nbsp;Warning:&nbsp; Deleting charge of infinity.
<BR>&nbsp;Iteration number&nbsp;&nbsp; 6 MaxDiff&nbsp; 0.310289858534
<BR>&nbsp;Iteration number&nbsp;&nbsp; 7 MaxDiff&nbsp; 0.989697254870E-02
<BR>&nbsp;Iteration number&nbsp;&nbsp; 8 MaxDiff&nbsp; 0.135299873542E-02

<P>Does anyone know what it means?
<BR>Tahnk you

<P>Daniele Spera
<PRE>--&nbsp;
_____________
Daniele Spera
Universita' di Roma "La Sapienza", Italy
E-mail: daniele@bioem.ing.uniroma1.it</PRE>
&nbsp;</HTML>

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Message-ID: <01BE7202.CB0731E0.kmtakita@knowledgefoundation.com>
From: Kim Takita <kmtakita@knowledgefoundation.com>
To: "'Computational Chemistry List (CCL)'" <chemistry@www.ccl.net>
Subject: Rational Approaches to Materials Design & Synthesis
Date: Fri, 19 Mar 1999 12:19:51 -0500
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International Conference on Rational Approaches to Materials Design & 
Synthesis
May 20-21, 1999 in Philadelphia.
see our web site for more information: 
 http://www.knowledgefoundation.com/rational.html
or
email kmtakita@knowledgefoundation.com with your mailing address and we 
will mail you a full brochure.

Emphasis will be placed on approaches through practical examples on how to 
effectively:
* Target new materials by design
* Accelerate discovery through rational design and selective synthesis
* Define computational & modeling requirements

Just a few organizations represented on program faculty include Universal 
Oil Products, Eastman-Kodak, Air Products & Chemicals, Symyx Technologies, 
Exxon Research & Engineering, Mobil Technology as well as leading academic 
researchers.

Please feel free to contact me if you would like further information.

Sincerely,
Kim
------------------------------------------------
Kim Takita
Vice President
The Knowledge Foundation, Inc.
101 Merrimac Street
Boston, MA  02114
617-367-7979 ext. 202
617-367-7912 (fax)
Email: kmtakita@knowledgefoundation.com
http://www.knowledgefoundation.com

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From chemistry-request@www.ccl.net  Fri Mar 19 12:59:41 1999
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From: "Osman F. Guner" <osman@msi.com>
Subject: Fwd: Call for Papers - Informatics@Internet
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>Date: Thu, 11 Mar 1999 08:46:40 -0800
>To: chemistry@ccl.net
>From: "Osman F. Guner" <osman@msi.com>
>Subject: Call for Papers - Informatics@Internet
>
>WEB-BASED DEPLOYMENT OF INFORMATION MANAGEMENT TOOLS
>
>CINF Symposium at ACS Fall in New Orleans, August 22-26.
>
>Please note the deadline of April 15th for submission of your abstracts.
Please see http://www.acs.org/meetings/abstract/abinfo.html for information
on submitting your abstracts.  Alternatively, you can Email me an
electronic version.
>
>Thx..osman 
--
Osman F. Güner, Ph.D.
Sr.Product Manager,    Rational Drug Design
Molecular Simulations Inc.  (619)799-5341
osman@msi.com            http://www.msi.com

From chemistry-request@www.ccl.net  Fri Mar 19 14:22:12 1999
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Message-ID: <01BE7214.4A5BDFC0.kmtakita@knowledgefoundation.com>
From: Kim Takita <kmtakita@knowledgefoundation.com>
To: "'Computational Chemistry List (CCL)'" <chemistry@www.ccl.net>
Subject: Materials Informatics
Date: Fri, 19 Mar 1999 12:43:34 -0500
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Thank you to all who provided help and feedback in developing this program.
"Effective Data Management for New Materials Discovery:
Materials Informatics"
June 28-29, 1999 in Boston, MA
for more information see our web site: 
 http://www.knowledgefoundation.com/informatics.html
or email
kmtakita@knowledgefoundation.com and we will mail you a full brochure.
The conference covers many of the issues brought up in the group. Some of 
these questions include:
* How to design multiple materials databases to allow transparent acess to 
all relevant applications throughout the discovery to development phase
* How to integrate disparate application software, and provide standardized 
methods of analyzing data
* How to enlist the aid of software and systems providers
* How to best access publicly available information sources

IN addition, a special session will be held in conjunction with the 
conference to explore the establishment of an industry consortium for 
materials informatics.

Please feel free to contact me for further information.

Sincerely,
Kim

------------------------------------------------
Kim Takita
Vice President
The Knowledge Foundation, Inc.
101 Merrimac Street
Boston, MA  02114
617-367-7979 ext. 202
617-367-7912 (fax)
Email: kmtakita@knowledgefoundation.com
http://www.knowledgefoundation.com

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------ =_NextPart_000_01BE7214.4A7D7180--


