From owner-chemistry@ccl.net Mon Jan 14 04:05:01 2008
From: "yorth kos yortama2003:_:yahoo.ca" <owner-chemistry|,|server.ccl.net>
To: CCL
Subject: CCL:G: Compilation of NBO 5.0 G!
Message-Id: <-36024-080113181221-11694-rl53W/IfJH0c7jMcFnyjkg|,|server.ccl.net>
X-Original-From: yorth kos <yortama2003%a%yahoo.ca>
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Date: Sun, 13 Jan 2008 17:12:12 -0500 (EST)
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Sent to CCL by: yorth kos [yortama2003,+,yahoo.ca]

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Dear CCL'ers
   
  Happy New Year to you all!
   

I am having trouble in compiling (By compiler G77-3.4)

the NBO 5.0 G on my personal computer (CPU: Intel P4

2.8 GHz, RAM: 256 MB) using Gaussian 03, rev. B02 (Linux

version) and Ubuntu 7.10 Linux OS.

I also tried the professor Weinhold's advice at his

website to use the compiler directive 

  g77 -Wno-globals -fno-globals gennbo.f -o gennbo

 In order to bypass checks for strict consistency

between defined vs. called subroutine argument lists,

but I couldn't compile it yet. I’m attaching the error

that I get during the compilation process as a PDF

file and I was wondering if you could kindly help me

to figure out this trouble.

Looking forward to hearing from you soon

My best wishes

Hossein

Dr Hossein Fallah-Bagher-Shaidaei

Associate Professor of Organic Chemistry

Islamic Azad University-Rasht Branch

P. O. Box 41335-3516

Rasht

Iran

       
---------------------------------
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<DIV>Dear CCL'ers</DIV>  <DIV>&nbsp;</DIV>  <DIV>Happy New Year to you all!</DIV>  <DIV>&nbsp;</DIV><PRE style="LINE-HEIGHT: 14.4pt"><TT><SPAN style="FONT-SIZE: 10pt; COLOR: #333333">I am having trouble in compiling (By compiler G77-3.4)<?xml:namespace prefix = o ns = "urn:schemas-microsoft-com:office:office" /><o:p></o:p></SPAN></TT></PRE><PRE style="LINE-HEIGHT: 14.4pt"><TT><SPAN style="FONT-SIZE: 10pt; COLOR: #333333">the NBO 5.0 G on my personal computer (CPU: Intel P4<o:p></o:p></SPAN></TT></PRE><PRE style="LINE-HEIGHT: 14.4pt"><TT><SPAN style="FONT-SIZE: 10pt; COLOR: #333333">2.8 GHz, </SPAN></TT><TT><SPAN style="FONT-SIZE: 10pt; COLOR: #333333">RAM: 256 MB) using Gaussian 03, rev. B02 (Linux<o:p></o:p></SPAN></TT></PRE><PRE style="LINE-HEIGHT: 14.4pt"><TT><SPAN style="FONT-SIZE: 10pt; COLOR: #333333">version) and Ubuntu 7.10 Linux OS.<o:p></o:p></SPAN></TT></PRE><PRE style="LINE-HEIGHT: 14.4pt"><TT><SPAN style="FONT-SIZE: 10pt; COLOR: #333333">I also tried the
 professor Weinhold's advice at his<o:p></o:p></SPAN></TT></PRE><PRE style="LINE-HEIGHT: 14.4pt"><TT><SPAN style="FONT-SIZE: 10pt; COLOR: #333333">website to use the compiler directive <o:p></o:p></SPAN></TT></PRE><PRE style="LINE-HEIGHT: 14.4pt"><TT><SPAN style="FONT-SIZE: 10pt; COLOR: #333333"><o:p>&nbsp;</o:p></SPAN></TT><TT><SPAN style="FONT-SIZE: 10pt; COLOR: #333333"> g77 -Wno-globals -fno-globals gennbo.f -o gennbo<o:p></o:p></SPAN></TT></PRE><PRE style="LINE-HEIGHT: 14.4pt"><TT><SPAN style="FONT-SIZE: 10pt; COLOR: #333333"><o:p>&nbsp;</o:p></SPAN></TT><TT><SPAN style="FONT-SIZE: 10pt; COLOR: #333333">In order to bypass checks for strict consistency<o:p></o:p></SPAN></TT></PRE><PRE style="LINE-HEIGHT: 14.4pt"><TT><SPAN style="FONT-SIZE: 10pt; COLOR: #333333">between defined vs. called subroutine argument lists,<o:p></o:p></SPAN></TT></PRE><PRE style="LINE-HEIGHT: 14.4pt"><TT><SPAN style="FONT-SIZE: 10pt; COLOR: #333333">but I couldn't compile it yet. I’m attaching
 the error<o:p></o:p></SPAN></TT></PRE><PRE style="LINE-HEIGHT: 14.4pt"><TT><SPAN style="FONT-SIZE: 10pt; COLOR: #333333">that I get during the compilation process as a PDF<o:p></o:p></SPAN></TT></PRE><PRE style="LINE-HEIGHT: 14.4pt"><TT><SPAN style="FONT-SIZE: 10pt; COLOR: #333333">file and I was wondering if you could kindly help me<o:p></o:p></SPAN></TT></PRE><PRE style="LINE-HEIGHT: 14.4pt"><TT><SPAN style="FONT-SIZE: 10pt; COLOR: #333333">to figure out this trouble.</SPAN></TT></PRE><PRE style="LINE-HEIGHT: 14.4pt"><TT><SPAN style="FONT-SIZE: 10pt; COLOR: #333333">Looking forward to hearing from you soon</SPAN></TT></PRE><PRE style="LINE-HEIGHT: 14.4pt"><TT><SPAN style="FONT-SIZE: 10pt; COLOR: #333333">My best wishes</SPAN></TT></PRE><PRE style="LINE-HEIGHT: 14.4pt"><TT><SPAN style="FONT-SIZE: 10pt; COLOR: #333333">Hossein</SPAN></TT></PRE><PRE style="LINE-HEIGHT: 14.4pt"><TT><SPAN style="FONT-SIZE: 10pt; COLOR: #333333">Dr Hossein
 Fallah-Bagher-Shaidaei</SPAN></TT></PRE><PRE style="LINE-HEIGHT: 14.4pt"><TT><SPAN style="FONT-SIZE: 10pt; COLOR: #333333">Associate Professor of Organic Chemistry</SPAN></TT></PRE><PRE style="LINE-HEIGHT: 14.4pt"><TT><SPAN style="FONT-SIZE: 10pt; COLOR: #333333">Islamic Azad University-Rasht Branch</SPAN></TT></PRE><PRE style="LINE-HEIGHT: 14.4pt"><TT><SPAN style="FONT-SIZE: 10pt; COLOR: #333333">P. O. Box 41335-3516</SPAN></TT></PRE><PRE style="LINE-HEIGHT: 14.4pt"><TT><SPAN style="FONT-SIZE: 10pt; COLOR: #333333">Rasht</SPAN></TT></PRE><PRE style="LINE-HEIGHT: 14.4pt"><TT><SPAN style="FONT-SIZE: 10pt; COLOR: #333333">Iran</SPAN></TT></PRE><p>&#32;
      <hr size=1>
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RU9GDQ==

--0-1635242797-1200262332=:23579--


From owner-chemistry@ccl.net Mon Jan 14 04:52:00 2008
From: "Tom Keal keal[a]mpi-muelheim.mpg.de" <owner-chemistry++server.ccl.net>
To: CCL
Subject: CCL: Asking for "Usage of C sharp in Computational Chemistry"
Message-Id: <-36025-080114042158-30478-Azw4cfh3xHO8Wqw2AS5TKw++server.ccl.net>
X-Original-From: Tom Keal <keal#mpi-muelheim.mpg.de>
Content-Transfer-Encoding: 7bit
Content-Type: text/plain; charset=ISO-8859-1
Date: Mon, 14 Jan 2008 09:51:20 +0100
MIME-Version: 1.0


Sent to CCL by: Tom Keal [keal,+,mpi-muelheim.mpg.de]
Hi Lukasz and Mahmoud,

I absolutely agree with Lukasz's recommendations, but it's no longer the
case that C# is restricted to Windows - the Mono project
(http://www.mono-project.com) provides a .NET environment for Linux
which includes support for C#. I'm not aware of any computational
chemistry programs that use it though...

In general the language you use will be dictated by whatever project
you're working on. But Python is definitely a good language to start
with because it will be immediately useful for scripting and will also
teach you all the principles of a modern programming language. From
there you can easily pick up Fortran or C later if you need to.

Best wishes,

Tom Keal


Lukasz Cwiklik cwiklik::gmail.com wrote:
> Dear Mahmoud,
> Your question and my answer can start a "flame war" at CCL list,
> however, I will try to write what I think as a computational chemist
> who is doing quite a lot of software development in everyday work. Of
> course, my opinion can be biased by my experience/environment but
> there are no independent opinions in this topic anyway.
> 1. As for now, C# is almost completely useless for a computational
> chemist with one exception: if writes applications for MS Windows. If
> you do not develop for Windows, C# is not a good choice.
> 2. A knowledge of C or C++ would be necessary if you want to write a
> new code. Basic knowledge of Fortran is needed if one need to work
> with existing Fortran codes. In my biased opinion, in these days
> starting a new project in Fortran is not an optimal choice.
> 3. A knowledge of a good, modern and flexible scripting language is
> also a must and I propose Python. I think, Python would be as useful
> for a young computational chemist as C, C++ or Fortran.
> 4. But one must remember - the choice always depends on particualar
> conditions. If your advisor has a lot of experience in scientific
> software development and works in this field currently, maybe his/her
> reasons for choosing C# have a good basis.
> 
> I hope other CCLers will add their suggestions here.
> Best,
> Lukasz


From owner-chemistry@ccl.net Mon Jan 14 07:06:00 2008
From: "Matthias Mann matthias.mann,chemie.tu-dresden.de" <owner-chemistry*server.ccl.net>
To: CCL
Subject: CCL:G: Compilation of NBO 5.0 G!
Message-Id: <-36026-080114070351-17473-g1wi6jzsjRKIgN5AsQeazA*server.ccl.net>
X-Original-From: "Matthias  Mann" <matthias.mann**chemie.tu-dresden.de>
Date: Mon, 14 Jan 2008 07:03:47 -0500


Sent to CCL by: "Matthias  Mann" [matthias.mann:_:chemie.tu-dresden.de]
Hallo all,

also with the pgi compiler we was never able to compile nbo5g.
There are a lot of "undefined reference" errors in linking of l607.
Some suggestions of Frank Weinhold didn't help.
The versions: g03 rev.D, pgf77 6.1, nbo5g under suse linux (arch=P6).
Gaussian package itself compiles without problems.

Matthias


> "yorth kos yortama2003:_:yahoo.ca"  wrote:
> 
> Sent to CCL by: yorth kos [yortama2003,+,yahoo.ca]
> 
> Dear CCL'ers
>    
>   Happy New Year to you all!
>    
> 
> I am having trouble in compiling (By compiler G77-3.4)
> 
> the NBO 5.0 G on my personal computer (CPU: Intel P4
> 
> 2.8 GHz, RAM: 256 MB) using Gaussian 03, rev. B02 (Linux
> 
> version) and Ubuntu 7.10 Linux OS.
> 
> I also tried the professor Weinhold's advice at his
> 
> website to use the compiler directive 
> 
>   g77 -Wno-globals -fno-globals gennbo.f -o gennbo
> 
>  In order to bypass checks for strict consistency
> 
> between defined vs. called subroutine argument lists,
> 
> but I couldn't compile it yet. Im attaching the error
> 
> that I get during the compilation process as a PDF
> 
> file and I was wondering if you could kindly help me
> 
> to figure out this trouble.
> 
> Looking forward to hearing from you soon
> 
> My best wishes
> 
> Hossein
> 
> Dr Hossein Fallah-Bagher-Shaidaei
> 
> Associate Professor of Organic Chemistry
> 
> Islamic Azad University-Rasht Branch
> 
> P. O. Box 41335-3516
> 
> Rasht
> 
> Iran


From owner-chemistry@ccl.net Mon Jan 14 08:37:00 2008
From: "Rene Thomsen rt|molegro.com" <owner-chemistry^^^server.ccl.net>
To: CCL
Subject: CCL: Molegro releases Molegro Molecular Viewer
Message-Id: <-36027-080114075512-8861-eDAy5arUVRUdMo0s1jdFiw^^^server.ccl.net>
X-Original-From: "Rene  Thomsen" <rt[a]molegro.com>
Date: Mon, 14 Jan 2008 07:55:09 -0500


Sent to CCL by: "Rene  Thomsen" [rt .. molegro.com]
Aarhus, Denmark, January 14th, 2008 - Molegro is pleased to announce the release of Molegro Molecular Viewer, a free cross-platform application for visualization of molecules and Molegro Virtual Docker results.

Molegro Molecular Viewer offers a high-quality visualization tool combined with a user interface experience focusing on usability and productivity.

Highlights of Molegro Molecular Viewer:

* Share and view results from Molegro Virtual Docker docking runs.
* Imports and exports PDB, SDF, Mol2, and MVDML files.
* Automatic preparation of molecules.
* Molecular surface and backbone visualization.
* Labels, sequence viewer, and biomolecule generator.
* Cropping of molecules and clipping planes.
* Structural protein alignment.
* Cross-platform: Windows, Linux, and Mac OS X is supported.

To download Molegro Molecular Viewer, please visit our company website at: http://www.molegro.com.

For more information contact:

Rene Thomsen, CEO
Molegro
Hoegh-Guldbergs Gade 10, Bldg. 1090
DK-8000 Aarhus
Denmark
E-mail: rt]![molegro.com
Phone: (+45) 89 42 31 65

About Molegro

Molegro is a Danish company founded in 2005. Our company concentrates on developing high-performance drug discovery solutions leading to a faster drug-development process. Our goal is to provide scientifically superior products focusing on both state-of-the-art algorithms and an intuitive graphical user interface experience.


From owner-chemistry@ccl.net Mon Jan 14 09:18:01 2008
From: "Michel Petitjean ptitjean:+:itodys.jussieu.fr" <owner-chemistry() server.ccl.net>
To: CCL
Subject: CCL: Re(2): Asking for Usage of C sharp in Computational Chemistry
Message-Id: <-36028-080114035100-21418-WS5oSwDEm5oVnQ30WBzhUw() server.ccl.net>
X-Original-From: Michel Petitjean <ptitjean-*-itodys.jussieu.fr>
Date: Mon, 14 Jan 2008 09:50:45 +0100 (MET)


Sent to CCL by: Michel Petitjean [ptitjean-x-itodys.jussieu.fr]
To: chemistry . ccl.net
Subject: CCL: Re(2): Asking for Usage of C sharp in Computational Chemistry

/* Apologies for multiple posting of my previous reply, due to some machine troubles */

Dear Mahmoud Arafat,

Since I never used Windows (yes indeed !!!), I just discovered C-sharp from your posting
and one of its replies.
However I heard a lot about the multiple difficulties encountered by Windows users.
Unix systems are found on any kind of machine, from the smallest low-cost microcomputers
including those selled with Windows (after having installed linux) and macosx (which
encounters an increasing success), to the most powerful supercomputers (parallel and/or
vector machines).
Windows is restricted to microcomputers, and, IMHO, is inadequate for professional uses.
I do not recommend to develop for this platform, except if it is to develop rapidly
low quality products of small life expectation.
So, I do not recommend to develop softwares with languages depending on Windows.
Unix, C and FORTRAN will undoubtly survive for a long. I do not know about the others.

Michel Petitjean,
DSV/iBiTec-S/SB2SM (CNRS URA 2096)
CEA Saclay, bat. 528
91191 Gif-sur-Yvette Cedex
Phone: +33(0)1 6908 9681 / Fax: +33(0)1 6908 4007
E-mail: petitjean . itodys.jussieu.fr, michel.petitjean . cea.fr
http://petitjeanmichel.free.fr/itoweb.petitjean.freeware.html
Formerly:
ITODYS (CNRS, UMR 7086), 1 rue Guy de la Brosse, 75005 Paris, France.

Sent to CCL by: "Mahmoud Arafat Ibrahim" [M_Arafat82 * Yahoo.Com]
> Dear Dr. / Prof.
> In the fact, I am a new researcher in Computational Chemistry Subject and I am going to specialized in Drug Design. I have started studying C sharp as a programming language as my first step in this new field (it was an advise from one professor). After an intermediate step in C sharp, I am now confusing about its usage in my new field.  Indeed, I found that all programs have been used in Computational Chemistry are based on FORTRAN or C language. So, I am now hesitating about my step and asking for advice.
>
> May you direct me to the best step?
> -Stop studying Programming languages as whole where they are usefulness in Computational Chemistry.
> -Study FORTRAN or C language where they are more abundant in Computational Chemistry.
> or
> -Continue studying C sharp where it is the most modern language.
> I hope to read from you as soon as possible.
> Sincerely;
> M. Arafat,
> Chemistry Department,
> Faculty of Science,
> Minia university,
> Egypt.


From owner-chemistry@ccl.net Mon Jan 14 09:53:01 2008
From: "Michel PETITJEAN michel.petitjean]|[cea.fr" <owner-chemistry|-|server.ccl.net>
To: CCL
Subject: CCL: Asking for Usage of C sharp in Computational Chemistry
Message-Id: <-36029-080113164355-28413-f4LV2Dbs3gGyu38QZflnmg|-|server.ccl.net>
X-Original-From: "Michel PETITJEAN" <michel.petitjean]=[cea.fr>
Content-class: urn:content-classes:message
Content-Transfer-Encoding: quoted-printable
Content-Type: text/plain;
	charset="iso-8859-1"
Date: Sun, 13 Jan 2008 21:48:40 +0100
MIME-Version: 1.0


Sent to CCL by: "Michel PETITJEAN" [michel.petitjean]-[cea.fr]

To: chemistry ~~ ccl.net
Subject: CCL: Re: Asking for Usage of C sharp in Computational Chemistry

Dear Mahmoud Arafat,

If you are willing to develop sophisticated programs in the future,
it is much more useful to know a bit of C AND a bit of FORTRAN rather
than knowing deeply C. So, you will be able to select the most adequate
for a given function to programme. Note that C and FORTRAN are easily
mixable (calling or called) on most unix systems, provided that
you take some care in the arguments type you use.
Furtermore, using advanced features of languages is not a good idea
if you would like to generate portable programmes.
Most people agree than FORTRAN is better for numerical programming
(although it is fine for many other purposes), and than C is better
for system-oriented applications.
Anyway, please be able to programme by yourself rather than being
dependant on somebody else that you will have to pay much and implore=20
on the knees to do the job.

Michel Petitjean,
DSV/iBiTec-S/SB2SM (CNRS URA 2096)
CEA Saclay, bat. 528
91191 Gif-sur-Yvette Cedex
Phone: +33(0)1 6908 9681 / Fax: +33(0)1 6908 4007
E-mail: petitjean ~~ itodys.jussieu.fr, michel.petitjean ~~ cea.fr
http://petitjeanmichel.free.fr/itoweb.petitjean.freeware.html
Formerly:
ITODYS (CNRS, UMR 7086), 1 rue Guy de la Brosse, 75005 Paris, France.

Sent to CCL by: "Mahmoud Arafat Ibrahim" [M_Arafat82 * Yahoo.Com]
> Dear Dr. / Prof.
> In the fact, I am a new researcher in Computational Chemistry Subject =
and I am going to specialized in Drug Design. I have started studying C =
sharp as a programming language as my first step in this new field (it =
was an advise from one professor). After an intermediate step in C =
sharp, I am now confusing about its usage in my new field.  Indeed, I =
found that all programs have been used in Computational Chemistry are =
based on FORTRAN or C language. So, I am now hesitating about my step =
and asking for advice.
>
> May you direct me to the best step?
> -Stop studying Programming languages as whole where they are =
usefulness in Computational Chemistry.
> -Study FORTRAN or C language where they are more abundant in =
Computational Chemistry.
> or
> -Continue studying C sharp where it is the most modern language.
> I hope to read from you as soon as possible.
> Sincerely;
> M. Arafat,
> Chemistry Department,
> Faculty of Science,
> Minia university,
> Egypt.


From owner-chemistry@ccl.net Mon Jan 14 11:46:00 2008
From: "Jim Harrison jim456harrison!=!yahoo.com" <owner-chemistry . server.ccl.net>
To: CCL
Subject: CCL:G: optimization problem, g03
Message-Id: <-36030-080113032312-5990-7Zd+lArbnhN8SySZuWinfQ . server.ccl.net>
X-Original-From: Jim Harrison <jim456harrison!A!yahoo.com>
Content-Transfer-Encoding: 8bit
Content-Type: multipart/alternative; boundary="0-644376299-1200208954=:62408"
Date: Sat, 12 Jan 2008 23:22:34 -0800 (PST)
MIME-Version: 1.0


Sent to CCL by: Jim Harrison [jim456harrison- -yahoo.com]

--0-644376299-1200208954=:62408
Content-Type: text/plain; charset=iso-8859-1
Content-Transfer-Encoding: 8bit

> from my own experience, I know that when convergence failure occurs, this implies that the input geometry is very far from the optimized state as u may already know. what I normally do is to take the final structure of the output with the convergence failure  and then use it as the input. but if this final structure is again too far from the optimized one, then it will take too much time. also use opt  only instead of opt=tight . if u want then u can take the final structure of the opt operation as input for another run with opt=tight. hope that will help Martha. bye.

"Kowalczyk, Marta MKowalczyk++gc.cuny.edu" <owner-chemistry~~ccl.net> wrote:     optimization problem, g03     Hello,
 I do optimizations(in G03) for squaramide diphen molecues with nitro substitution in ortho, meta, para position. I use TD DFT method with b3lyp functional (and  unrestricted formalism for ions). Base 6-31g(d,p) has been used. But with 631g+(d,p) base calculations stop via the l502.exe.
 -----------------------------------------
 Convergence failure -- run terminated.
  Error termination via Lnk1e in /opt/g03/l502.exe
 -----------------------------------------------------
 This problems is present only for molecule with para-substitution(both neutral and ionic ground state).
 Keywords  such as Fopt=tight, Fopt=verytight or change from lower to higher multiplicity doesn't help. Using option symmetry(PG=C2v) doesn't help neither.
 What should I do?
 
 Best regards,
 Marta Kowalczyk
 Phd student, CUNY
 New York
 
 
  
  

       
---------------------------------
Never miss a thing.   Make Yahoo your homepage.
--0-644376299-1200208954=:62408
Content-Type: text/html; charset=iso-8859-1
Content-Transfer-Encoding: 8bit

> from my own experience, I know that when convergence failure occurs, this implies that the input geometry is very far from the optimized state as u may already know. what I normally do is to take the final structure of the output with the convergence failure&nbsp; and then use it as the input. but if this final structure is again too far from the optimized one, then it will take too much time. also use opt&nbsp; only instead of opt=tight . if u want then u can take the final structure of the opt operation as input for another run with opt=tight. hope that will help Martha. bye.<br><br><b><i>"Kowalczyk, Marta MKowalczyk++gc.cuny.edu" &lt;owner-chemistry~~ccl.net&gt;</i></b> wrote:<blockquote class="replbq" style="border-left: 2px solid rgb(16, 16, 255); margin-left: 5px; padding-left: 5px;">    <meta http-equiv="Content-Type" content="text/html; charset=iso-8859-1"> <meta name="Generator" content="MS Exchange Server version 6.5.7652.24"><title>optimization problem,
 g03</title>   <!-- Converted from text/plain format -->  <div><font size="2">Hello,<br> I do optimizations(in G03) for squaramide diphen molecues with nitro substitution in ortho, meta, para position. I use TD DFT method with b3lyp functional (and&nbsp; unrestricted formalism for ions). Base 6-31g(d,p) has been used. But with 631g+(d,p) base calculations stop via the l502.exe.<br> -----------------------------------------<br> Convergence failure -- run terminated.<br> &nbsp;Error termination via Lnk1e in /opt/g03/l502.exe<br> -----------------------------------------------------<br> This problems is present only for molecule with para-substitution(both neutral and ionic ground state).<br> Keywords&nbsp; such as Fopt=tight, Fopt=verytight or change from lower to higher multiplicity doesn't help. Using option symmetry(PG=C2v) doesn't help neither.<br> What should I do?<br> <br> Best regards,<br> Marta Kowalczyk<br> Phd student, CUNY<br> New York<br> <br> <br> </font> </div> 
 </blockquote><br><p>&#32;



      <hr size=1>Never miss a thing.  <a href="http://us.rd.yahoo.com/evt=51438/*http://www.yahoo.com/r/hs"> Make Yahoo your homepage.</a>


--0-644376299-1200208954=:62408--


From owner-chemistry@ccl.net Mon Jan 14 12:21:00 2008
From: "Noel M O Boyle baoilleach]^[gmail.com" <owner-chemistry---server.ccl.net>
To: CCL
Subject: CCL: Calculating Continuous Symmetry for wave-functions
Message-Id: <-36031-080114115516-11432-MlJUHAopw/DOkg6TREUnHQ---server.ccl.net>
X-Original-From: "Noel M O Boyle" <baoilleach*o*gmail.com>
Date: Mon, 14 Jan 2008 11:55:12 -0500


Sent to CCL by: "Noel M O Boyle" [baoilleach===gmail.com]
You may find it more useful to start using an open source quantum mechanics program. That way, you will be able to use its functions for calculating overlap of MOs in your own program.

I recommend you look at PyQuante, a QM program implemented in Python. It is especially designed with algorithm development in mind (I think).

Noel O'Boyle

> "Chaim Dryzun chdnew . yahoo.com"  wrote:
> 
> Sent to CCL by: Chaim Dryzun [chdnew::yahoo.com]
> --0-2041898603-1199980433=:870
> Content-Type: text/plain; charset=us-ascii
> 
> Hello,
>  
> My name is Chaim Dryzun and I am a PhD student of professor David Avnir at the Hebrew University of Jerusalem, Israel. My main interst is measuring symmetry and chirality. My work includes developing new methods for calculating Continuous Symmetry Measures (CSM) and Continuous Chirality Measures (CCM).
> Recently I've started to develop new method for calculating symmetry for functions. I would like to calculate symmetry for wave function of molecules and relate it to some observables (like charge transfer, absorbsion coofiecient and so on). In order for me to do that, I need an analytical function to work on. I can run the molecule at the quantum cacculation program (like Gausiaan program) with some basic set (I stared with simple ones like STO-6G and 6-31G). The programs gives me the Molecular orbitals - with the occupations of each MO and the cooficient of the AO that build the MO. I need construct all the MOs and than on each MO I will operate with a symmetry operator and than I will have to overlap the resulting function with all the MOs - this will give me a value Si (i is an index of the MO i've been working on) and the sum of all Si's=S will be the symmetry measure for the wave-function. How can help me build a program that do all this ?
> 
> thank you in advance,
> Chaim Dryzun
> 
> 
>       ____________________________________________________________________________________
> Looking for last minute shopping deals?  
> Find them fast with Yahoo! Search.  http://tools.search.yahoo.com/newsearch/category.php?category=shopping
> --0-2041898603-1199980433=:870
> Content-Type: text/html; charset=us-ascii
> 
> <html><head><style type="text/css"><!-- DIV {margin:0px;} --></style></head><body><div style="font-family:times new roman, new york, times, serif;font-size:12pt"><DIV style="FONT-SIZE: 12pt; FONT-FAMILY: times new roman, new york, times, serif">
> <DIV>Hello,</DIV>
> <DIV>&nbsp;</DIV>
> <DIV>My name is Chaim Dryzun and I am a PhD student of professor David Avnir at the Hebrew University of Jerusalem, Israel. My main interst is measuring symmetry and chirality. My work includes developing new methods for calculating Continuous Symmetry Measures (CSM) and Continuous&nbsp;Chirality Measures (CCM).</DIV>
> <DIV>Recently I've started to develop new method for calculating symmetry for functions. I would like to calculate symmetry for wave function of molecules and relate it to some observables (like charge transfer, absorbsion coofiecient and so on). In order for me to do that, I need&nbsp;an analytical&nbsp;function to work on. I can run the molecule at&nbsp;the quantum cacculation program (like Gausiaan program) with some basic set (I stared with&nbsp;simple ones like STO-6G and 6-31G). The programs gives me the Molecular orbitals - with the occupations of each MO and the cooficient of the AO that build the MO. I need construct all the MOs and than on each MO&nbsp;I will operate with a symmetry operator and than I will have to overlap the resulting function with all the MOs - this will give me a value Si (i is an index of the MO i've been working on) and the sum of all Si's=S will be&nbsp;the symmetry measure for the wave-function. How can help me build a
>  program that do all this ?</DIV>
> <DIV>&nbsp;</DIV>
> <DIV>thank you in advance,</DIV>
> <DIV>Chaim Dryzun</DIV></DIV></div><br>
>       <hr size=1>Looking for last minute shopping deals? <a href="http://us.rd.yahoo.com/evt=51734/*http://tools.search.yahoo.com/newsearch/category.php?category=shopping"> 
> Find them fast with Yahoo! Search.</a></body></html>
> --0-2041898603-1199980433=:870--
> 
>


From owner-chemistry@ccl.net Mon Jan 14 14:30:01 2008
From: "Karen.Green-#-sanofi-aventis.com" <owner-chemistry(-)server.ccl.net>
To: CCL
Subject: CCL: some history of computational programming RE: Asking for "Usage of C sharp in Computational Chemistry"
Message-Id: <-36032-080114142745-31698-g4o7he2DueXu++LGDBCL2w(-)server.ccl.net>
X-Original-From: <Karen.Green * sanofi-aventis.com>
Content-class: urn:content-classes:message
Content-Transfer-Encoding: quoted-printable
Content-Type: text/plain;
	charset="us-ascii"
Date: Mon, 14 Jan 2008 11:55:13 -0700
MIME-Version: 1.0


Sent to CCL by: [Karen.Green\a/sanofi-aventis.com]
Dear M. Arafat,

Here is my take on it. (Others please correct any errors you might
find.)

In my opinion, to answer this question requires you know a little about
the history of computational programming.


A LITTLE HISTORY OF COMPUTATIONAL PROGRAMMING

The oldest computational programs were written to be stand-alone
programs in the computer languages available at the time that had
natively-defined math functions.  This usually meant FORTRAN.  Later in
the '80's you saw the development of C and so some later programs were
beginning to be written in this systems language -- primarily for
portability on different platforms. =20

Stand-alone programs written in these earlier languages became difficult
to maintain and further develop so a new paradigm was sought.
Object-oriented programming was introduced to try to better organize the
code, and so object-oriented versions of common languages were
developed, for example, C++ (the object-oriented version of C).

In the mid-90's the internet was made available to a broader, public
audience.  After that, there was more focus on internet applications and
direct machine-machine connectivity.  The limitations of ftp were
beginning to become a problem.  Microsoft developed the .NET framework
to address the need for direct machine connectivity over the internet --
specifically, to allow easier (more native) creation of web services.
C# is the .NET version of C++.

Also, there is a difference between compiled (FORTRAN,C,C++) vs.
scripted languages (Perl).  Usually compiled languages are used for
large scale projects.


WHICH LANGUAGE TO USE/LEARN IS DETERMINED BY WHAT YOU NEED TO DO

So, in my opinion, what language you learn depends on what you
specifically need to do, in other words, what programs you need to work
with or develop to interact with.

You first need to define the requirements of your programs and that will
help you better understand which language(s) you should learn. =20

Generally, after a while, once you know enough computer languages, it is
not too difficult to learn a new one -- similar concepts appear
throughout.


Hope the information helps,

Karen M. Green


-----Original Message-----
> From: owner-chemistry.:.ccl.net [mailto:owner-chemistry.:.ccl.net]=20
Sent: Sunday, January 13, 2008 1:57 AM
To: Green, Karen SMA/US
Subject: CCL: Asking for "Usage of C sharp in Computational Chemistry"


Sent to CCL by: "Mahmoud Arafat Ibrahim" [M_Arafat82 * Yahoo.Com] Dear
Dr. / Prof.
In the fact, I am a new researcher in Computational Chemistry Subject
and I am going to specialized in Drug Design. I have started studying C
sharp as a programming language as my first step in this new field (it
was an advise from one professor). After an intermediate step in C
sharp, I am now confusing about its usage in my new field.  Indeed, I
found that all programs have been used in Computational Chemistry are
based on FORTRAN or C language. So, I am now hesitating about my step
and asking for advice.

May you direct me to the best step?
-Stop studying Programming languages as whole where they are usefulness
in Computational Chemistry.
-Study FORTRAN or C language where they are more abundant in
Computational Chemistry.
or
-Continue studying C sharp where it is the most modern language.
I hope to read from you as soon as possible.
Sincerely;
M. Arafat,
Chemistry Department,
Faculty of Science,
Minia university,
Egypt.



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From owner-chemistry@ccl.net Mon Jan 14 16:30:01 2008
From: "Michael K. Gilson gilson!^!umbi.umd.edu" <owner-chemistry_-_server.ccl.net>
To: CCL
Subject: CCL: Easy links to binding data in BindingDB
Message-Id: <-36033-080114162721-4370-bEKZMB89/3og0oBRdadsuQ_-_server.ccl.net>
X-Original-From: "Michael K. Gilson" <gilson]*[umbi.umd.edu>
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Date: Mon, 14 Jan 2008 16:27:08 -0500
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Sent to CCL by: "Michael K. Gilson" [gilson(-)umbi.umd.edu]
Dear Colleagues,

If you are interested in protein-ligand affinity data, you might be 
interested in a new set of links into BindingDB that allow programmatic 
access to some standard searches.  They allow one to make links directly 
to a BindingDB query from another web-site, such as another database.

For example, if you want a link to binding data for a compound with a 
certain SMILES string, there is a URL template into which you can insert 
the SMILES string and thus navigate to the desired data.

There are links by:

Protein (target) name
BLAST by protein sequence
SMILES exact compound match
SMILES substructure
SMILES similarity (Tanimoto with Jmol fingerprints)
PDB ID (returns binding data for proteins 85% similar to the protein in 
the PDB ID, and with a matching ligand)
PubMed ID (returns binding data from the selected article)

The URL templates are here:
http://www.bindingdb.org/bind/SearchTemplates.jsp

Comments and suggestions are always welcome!

Best regards,
Mike

-- 
Michael K. Gilson, M.D., Ph.D.
CARB Fellow and Professor
Center for Advanced Research in Biotechnology
University of Maryland Biotechnology Institute
9600 Gudelsky Drive
Rockville, MD 20850
Voice: 240-314-6217
Fax:   240-314-6255
gilson<at>umbi.umd.edu
Lab Page: gilsonlab.umbi.umd.edu
BindingDB: www.bindingdb.org


From owner-chemistry@ccl.net Mon Jan 14 18:03:01 2008
From: "Soren Eustis soren|jhu.edu" <owner-chemistry=server.ccl.net>
To: CCL
Subject: CCL:G: Stable, NoSymm and Wavefunction Stability
Message-Id: <-36034-080114174956-4782-XBT8h2NpYnYvnOzPtFlqxA=server.ccl.net>
X-Original-From: "Soren Eustis" <soren-#-jhu.edu>
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Sent to CCL by: "Soren Eustis" [soren]_[jhu.edu]
This is a multipart message in MIME format.

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I was looking at the Gaussian site and their instructions for calculating
energies for antiferromagnetic complexes.  In doing so, I came across the
Stable keyword as a method of checking wavefunction stability. They found a
few situations where the wavefunction was not stable! I always use
unrestricted wavefunctions, so I have no constraints there.  However, I DO
NOT request nosymm for my calculations - thus G03 symmetrizes the density
matrix by default, hence adding a constraint.

 

So my question is this:  Should I always test my UHF or UDFT wavefunction
symmetry?  Or is this just a factor in rare cases? Perhaps removing the
symmetry constraint is a safer (yet costly) option in general.  What are
people's thoughts on the stable keyword and/or using SCF=nosymm?  

 

Thanks in advance.

 

Soren

 

Soren N. Eustis, M.A.

Graduate Research Assistant

Department of Chemistry

Johns Hopkins University


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<p class=3DMsoNormal>I was looking at the Gaussian site and their =
instructions
for calculating energies for antiferromagnetic complexes.&nbsp; In doing =
so, I
came across the Stable keyword as a method of checking wavefunction =
stability. They
found a few situations where the wavefunction was not stable! I always =
use
unrestricted wavefunctions, so I have no constraints there.&nbsp; =
However, I DO
NOT request nosymm for my calculations &#8211; thus G03 symmetrizes the =
density
matrix by default, hence adding a constraint.<o:p></o:p></p>

<p class=3DMsoNormal><o:p>&nbsp;</o:p></p>

<p class=3DMsoNormal>So my question is this:&nbsp; Should I always test =
my UHF or
UDFT wavefunction symmetry?&nbsp; Or is this just a factor in rare =
cases? Perhaps
removing the symmetry constraint is a safer (yet costly) option in
general.&nbsp; What are people&#8217;s thoughts on the stable keyword =
and/or using
SCF=3Dnosymm?&nbsp; <o:p></o:p></p>

<p class=3DMsoNormal><o:p>&nbsp;</o:p></p>

<p class=3DMsoNormal>Thanks in advance.<o:p></o:p></p>

<p class=3DMsoNormal><o:p>&nbsp;</o:p></p>

<p class=3DMsoNormal>Soren<o:p></o:p></p>

<p class=3DMsoNormal><o:p>&nbsp;</o:p></p>

<p class=3DMsoNormal><span =
style=3D'font-size:10.0pt;font-family:"Arial","sans-serif"'>Soren
N. Eustis, M.A.</span><o:p></o:p></p>

<p class=3DMsoNormal><span =
style=3D'font-size:10.0pt;font-family:"Arial","sans-serif"'>Graduate
Research Assistant</span><o:p></o:p></p>

<p class=3DMsoNormal><span =
style=3D'font-size:10.0pt;font-family:"Arial","sans-serif"'>Department
of Chemistry</span><o:p></o:p></p>

<p class=3DMsoNormal><span =
style=3D'font-size:10.0pt;font-family:"Arial","sans-serif"'>Johns
Hopkins University</span><o:p></o:p></p>

</div>

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From owner-chemistry@ccl.net Mon Jan 14 20:21:00 2008
From: "Kalju Kahn kalju^^chem.ucsb.edu" <owner-chemistry-#-server.ccl.net>
To: CCL
Subject: CCL: extrapolation schemes
Message-Id: <-36035-080114193511-10345-Z+govhv+cFrGMa6Et5GKfg-#-server.ccl.net>
X-Original-From: "Kalju Kahn" <kalju:_:chem.ucsb.edu>
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Date: Mon, 14 Jan 2008 15:56:36 -0800 (PST)
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Sent to CCL by: "Kalju Kahn" [kalju**chem.ucsb.edu]
Dear Jozsef,

There are lots of papers on this topic, here is just a selection of works
that have influenced my choice of extrapolation schemes:

For the HF energy extrapolation comparisons see:
1) Halkier, A.; Helgaker, T.; Jorgensen, P.; Klopper, W.; Olsen,
"Basis-set convergence of the energy in molecular Hartree-Fock
calculations" J. Chem Phys Lett 1999, 302, 437.
2) Jensen, F. "Estimating the Hartree-Fock limit from finite basis set
calculations" Theor Chem Acc 2005, 113, 267
   Both studies conclude that the exponential form is better than the
inverse power form, and caution that the extrapolation of HF energies
> from Dunning-type basis sets has a limited practical accuracy.

For correlation energy (E2) in the MP2 approach, see:
3) Klopper, W. "Highly accurate coupled-cluster singlet and triplet pair
energies from explicitly correlated calculations in comparison with
extrapolation techniques." Mol Phys 2001, 99, 481.
4) Valeev, E. F.; Allen, W. D.; Hernandez, R.; Sherrill, C. D.; Schaefer,
H. F. I. "On the accuracy limits of orbital expansion methods: Explicit
effects of k-functions on atomic and molecular energies" J Chem Phys 2003,
118, 8594
   These works suggest that a separate extrapolation of singlet and
triplet pair contributions using inverse power law formulas provides
the best results.  Also, double-zeta data should be omitted, so
minimally one needs cc-pVTZ and cc-pVQZ energies (although I have come
across a few cases where the two-point extrapolation from cc-pVTZ and
cc-pVQZ energies gives E(2) that is inferior to cc-pVQZ results.

For correlation energy E(3) in MP3, see:
5) Kahn, K.; Granovsky, A. A.; Noga, J. "Convergence of Third Order
Correlation Energy in Atoms and Molecules" J Comput Chem 2007, 28, 547
   Again, singlet and triplet pair energies behave differently with
singlet pair contribution frequently showing a delayed onset of
convergence.  Thus, cc-pVDZ and cc-pVTZ data should not be used for the
extrapolation of E(3).  Extrapolation formulas now require three data
points (cc-pVQZ, cc-pV5Z, and cc-pV6Z) making such extrapolations quite
expensive.

For correlation energy in coupled cluster methods, see:
6) Halkier, A.; Helgaker, T.; Jørgensen, P.; Klopper, W.; Koch, H.; Olsen,
J.; Wilson, A. K. "Basis-set convergence in correlated calculations on Ne,
N2, and H2O" Chem Phys Lett 1998, 286, 243
3) Klopper, W. "Highly accurate coupled-cluster singlet and triplet pair
energies from explicitly correlated calculations in comparison with
extrapolation techniques." Mol Phys 2001, 99, 481.
   Double-zeta data must be excluded, and rather large basis are needed
for accurate results.


Finally it looks like that one can truncate the basis sets on hydrogen
atoms without drastically loosing accuracy in extrapolations.  Please see:

7) Mintz, B.; Lennox, K. P.; Wilson, A. K. "Truncation of the correlation
consistent basis sets: An effective approach to the reduction of
computational cost?" J Chem Phys 2004, 121, 5629
8) Mintz, B.; Wilson, A. K. "Truncation of the correlation consistent
basis sets: Extension to third-row (Ga-Kr) molecules" J Chem Phys 2005,
122, 134106/1
9) Kahn, K.; Kahn, I.  "Improved efficiency of focal point conformational
analysis with truncated correlation consistent basis sets" J Comp Chem
2008 (ASAP Online:
http://www3.interscience.wiley.com/cgi-bin/abstract/116835736/

Hope this helps,

Kalju

>
> Sent to CCL by: Jozsef Csontos [jozsefcsontos%x%creighton.edu]
> Dear All,
>
> could you point me to papers which compare different extrapolation
> procedures to the basis set limit.
>
> Thank you,
> Jozsef
>
> --
> Jozsef Csontos, Ph.D.
>
> (jozsefcsontos_at_creighton_dot_edu)
> Department of Biomedical Sciences
> Creighton University,
> Omaha, NE>
>
>