From owner-chemistry@ccl.net Mon Dec 5 01:08:00 2005 From: "Susan R. Atlas susie-,-sapphire.phys.unm.edu" To: CCL Subject: CCL: What about an alternative CCL ? Message-Id: <-30179-051204185909-3047-AQM8xQq2kzV6k2+NjhUjfw^^^server.ccl.net> X-Original-From: "Susan R. Atlas" Content-Type: multipart/alternative; boundary="------------060200050804080009070301" Date: Sun, 04 Dec 2005 14:59:19 -0700 MIME-Version: 1.0 Sent to CCL by: "Susan R. Atlas" [susie===sapphire.phys.unm.edu] This is a multi-part message in MIME format. --------------060200050804080009070301 Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 8bit I entirely agree with Phil. Let's get back to science, please. - Susan ------------------------------------------------------------------------------- Susan R. Atlas Research Associate Professor, Department of Physics and Astronomy Director, UNM Cancer Research and Treatment Center Shared Resource for Bioinformatics and Computational Biology The University of New Mexico Albuquerque, NM 87131 >Sent to CCL by: "Phil Hultin" [hultin{=}cc.umanitoba.ca] >The issues that Jim Kress wants to discuss are indeed interesting and worthy >of discussion, BUT NOT ON CCL. Please, Jim, take this topic outside if you >really want to talk about US (or indeed any other kind of) politics. > >First of all, the rest of us (i.e. the non-US residents) don't really care. >We have enough trouble dealing with our own problems without worrying about >yours. > >Second, I don't subscribe to CCL to read about politics. I want to learn >about computational and theoretical chemistry. That doesn't mean I am not >interested in politics or that I want to muzzle political discussion. This >is simply not the appropriate forum. > >I may be wrong, but I suspect that most of CCL will agree with me on this. >Let's talk about computational and theoretical chemistry, ok? > >Dr. Philip G. Hultin > >Associate Professor of Chemistry, > >University of Manitoba > >Winnipeg, MB > >R3T 2N2 > >hultin:cc.umanitoba.ca > >http://umanitoba.ca/chemistry/people/hultin > > >-----Original Message----- > > >>From: owner-chemistry:ccl.net [mailto:owner-chemistry:ccl.net] >> >> >Sent: December 3, 2005 12:31 PM >To: Hultin, Philip G. >Subject: CCL: What about an alternative CCL ? > >Sent to CCL by: "Jim Kress" [ccl_nospam,kressworks.com] >Ah yes, let's assign bad names (flames, trolls, and personal axe-grinding) >to topics about which we disagree and then suppress their expression because >they have been assigned thusly. It's a good technique. One that's been >used throughout history to suppress ideas that people didn't like or >couldn't disprove. In our current social environment it's even become a >trendy way of dismissing those pesky people with whom we disagree. > >Unfortunately for those who wish to ignore it, there are basic issues >regarding the funding of science in our country that must be resolved. > >That may seem unimportant (or trollish or flamish or axe grinding) now. >However, in not too many years the Congress' Social Security slush fund (and >it's other slush funds) is going to dry up and they won't have any funds to >disperse to the scientific community (or many other places for that matter). >The annual national deficit will reach into the trillion dollar range. The >debt repayment will also reach into the trillion dollar range. The funding >system will collapse or dry up. The economy may collapse as other nations >demand repayment of the debit instruments they hold that are currently >propping up our economy. > >The taxpayers will NOT tolerate the extreme increases in tax rates that will >be required to maintain science (and other non-Constitutionally mandated) >spending at current levels and massive cuts will be enacted. Spending on >science will be among the first to fall because taxpayers will recognize and >enforce the basic premise of our government, i.e. we are a Constitutionally >Limited Republic where the power wielded by the government is explicitly >assigned to it by the citizens (via the Constitution) and the citizens never >assigned (via the Constitution) Congress the power to fund science. The >taxpayers will become more and more aware that the government is forcibly >taking their money to give to other people to do work they don't care about, >think is useless, and was never authorized. They will exponentially >escalate their resistance to this use of force, especially when they see >their standard of living destroyed just so the government can give their >money to other people. > >What are you all going to do then? > >That is the origination of my 'flames, trolls, and personal axe-grinding'. >That is the reason I have brought this up. > >You ignore this at your own peril. Study history. Revolutions have started >over less. > >Jim > > > > >>-----Original Message----- >>From: Shobe, David dshobe%sud-chemieinc.com >>[mailto:owner-chemistry:ccl.net] >>Sent: Friday, December 02, 2005 6:17 PM >>To: Kress, Jim >>Subject: CCL: What about an alternative CCL ? >> >>Sent to CCL by: "Shobe, David" [dshobe^_^sud-chemieinc.com] >>I'm afraid that flames, trolls, and personal axe-grinding are >>inherent to this type of forum. :-( A second CCL will not help. >> >>Not that I mean to excuse such rude behavior. >> >>--David Shobe, Ph.D., M.L.S. >>Süd-Chemie, Inc. >>phone (502) 634-7409 >>fax (502) 634-7724 >> >>Don't bother flaming me: I'm behind a firewall. >> >> >>-----Original Message----- >> >> >>>From: owner-chemistry__ccl.net [mailto:owner-chemistry__ccl.net] >>> >>> >>Sent: Friday, December 02, 2005 4:16 PM >>To: Shobe, David >>Subject: CCL: What about an alternative CCL ? >> >>Sent to CCL by: "Dillen Jan [jlmd],[sun.ac.za]" >> I was just wondering whether it might not >>be the time to establish an alternative to the current CCL >>where people can ask questions about certain programs without >>being brand-marked as freaks, where the response is not a >>lecture about the pros and cons of capitalism, socialism, or >>the spending of US taxpayer's money and, most importantly, >>where people do not find the need to apologise for their bad >>English to avoid a lashing. >> >>Just a thought. >> >>J. Dillen >> >> >>-----Original Message----- >> >> >>>From: owner-chemistry\a/ccl.net [mailto:owner-chemistry\a/ccl.net] >>> >>> >>Sent: 02 December 2005 17:22 >>To: Dillen Jan >>Subject: CCL: Gauzzian Compilation >> >> >>Sent to CCL by: Mehdi Bounouar [mehdi.bounouar*ch.tum.de] Hum, >> >>Well, not replying is sufficient. Beside that this Gauzzian inc. >>bashing is really annoying and does not help anyone ... >> >> >> >>>Rather disgusting behavior for a company that charges thousands of >>>dollars for taxpayer funded work and then refuses to provide >>>comprehensive support for those products it has developed >>> >>> >>with money >> >> >>>forcibly removed from other people. >>> >>> >>also not everyone on this list is an USA tax payer, write >>your congressman for a Gauzzian-US version ;-) >> >> >>and apologies to everyone especially to Roger (No answer >>inside) and Jim if he takes my answer as a personal attack >>(sorry bad english) >> >>Mehdihttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www >> >> >.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.tx> tThis >e-mail message may contain confidential and / or > > >>privileged information. If you are not an addressee or >>otherwise authorized to receive this message, you should not >>use, copy, disclose or take any action based on this e-mail >>or any information contained in the message. If you have >>received this material in error, please advise the sender >>immediately by reply e-mail and delete this message. >>Thank you. >> >> >> >>-= This is automatically added to each message by the mailing >>script =- To recover the email address of the author of the >>message, please change the strange characters on the top line >>to the : sign. You can also look up the X-Original-From: line >>in the mail header.> >>Search Messages: http://www.ccl.net/htdig (login: ccl, >>Password: search)> >>-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ >>-+-+-+-+-+http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt> > > > > --------------060200050804080009070301 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit I entirely agree with Phil.  Let's get back to science, please.

- Susan

-------------------------------------------------------------------------------
Susan R. Atlas
Research Associate Professor, Department of Physics and Astronomy
Director, UNM Cancer Research and Treatment Center Shared Resource for
       Bioinformatics and Computational Biology
The University of New Mexico
Albuquerque, NM 87131

Sent to CCL by: "Phil Hultin" [hultin{=}cc.umanitoba.ca]
The issues that Jim Kress wants to discuss are indeed interesting and worthy
of discussion, BUT NOT ON CCL.  Please, Jim, take this topic outside if you
really want to talk about US (or indeed any other kind of) politics.

First of all, the rest of us (i.e. the non-US residents) don't really care.
We have enough trouble dealing with our own problems without worrying about
yours.

Second, I don't subscribe to CCL to read about politics.  I want to learn
about computational and theoretical chemistry.  That doesn't mean I am not
interested in politics or that I want to muzzle political discussion.  This
is simply not the appropriate forum.

I may be wrong, but I suspect that most of CCL will agree with me on this.
Let's talk about computational and theoretical chemistry, ok?

Dr. Philip G. Hultin

Associate Professor of Chemistry,

University of Manitoba

Winnipeg, MB

R3T 2N2

hultin:cc.umanitoba.ca

http://umanitoba.ca/chemistry/people/hultin


-----Original Message-----
  
From: owner-chemistry:ccl.net [mailto:owner-chemistry:ccl.net] 
    
Sent: December 3, 2005 12:31 PM
To: Hultin, Philip G. 
Subject: CCL: What about an alternative CCL ?

Sent to CCL by: "Jim Kress" [ccl_nospam,kressworks.com]
Ah yes, let's assign bad names (flames, trolls, and personal axe-grinding)
to topics about which we disagree and then suppress their expression because
they have been assigned thusly.  It's a good technique.  One that's been
used throughout history to suppress ideas that people didn't like or
couldn't disprove. In our current social  environment it's even become a
trendy way of dismissing those pesky people with whom we disagree.

Unfortunately for those who wish to ignore it, there are basic issues
regarding the funding of science in our country that must be resolved.  

That may seem unimportant (or trollish or flamish or axe grinding) now.
However, in not too many years the Congress' Social Security slush fund (and
it's other slush funds) is going to dry up and they won't have any funds to
disperse to the scientific community (or many other places for that matter).
The annual national deficit will reach into the trillion dollar range.  The
debt repayment will also reach into the trillion dollar range.  The funding
system will collapse or dry up.  The economy may collapse as other nations
demand repayment of the debit instruments they hold that are currently
propping up our economy.

The taxpayers will NOT tolerate the extreme increases in tax rates that will
be required to maintain science (and other non-Constitutionally mandated)
spending at current levels and massive cuts will be enacted.  Spending on
science will be among the first to fall because taxpayers will recognize and
enforce the basic premise of our government, i.e. we are a Constitutionally
Limited Republic where the power wielded by the government is explicitly
assigned to it by the citizens (via the Constitution) and the citizens never
assigned (via the Constitution) Congress the power to fund science.  The
taxpayers will become more and more aware that the government is forcibly
taking their money to give to other people to do work they don't care about,
think is useless, and was never authorized.  They will exponentially
escalate their resistance to this use of force, especially when they see
their standard of living destroyed just so the government can give their
money to other people.

What are you all going to do then?

That is the origination of my 'flames, trolls, and personal axe-grinding'.
That is the reason I have brought this up.

You ignore this at your own peril.  Study history.  Revolutions have started
over less.

Jim


  
-----Original Message-----
> From: Shobe, David dshobe%sud-chemieinc.com 
[mailto:owner-chemistry:ccl.net] 
Sent: Friday, December 02, 2005 6:17 PM
To: Kress, Jim 
Subject: CCL: What about an alternative CCL ?

Sent to CCL by: "Shobe, David" [dshobe^_^sud-chemieinc.com] 
I'm afraid that flames, trolls, and personal axe-grinding are 
inherent to this type of forum. :-(  A second CCL will not help.  

Not that I mean to excuse such rude behavior.   

--David Shobe, Ph.D., M.L.S.
Süd-Chemie, Inc.
phone (502) 634-7409
fax (502) 634-7724

Don't bother flaming me: I'm behind a firewall.


-----Original Message-----
    
From: owner-chemistry__ccl.net [mailto:owner-chemistry__ccl.net]
      
Sent: Friday, December 02, 2005 4:16 PM
To: Shobe, David
Subject: CCL: What about an alternative CCL ?

Sent to CCL by: "Dillen Jan [jlmd],[sun.ac.za]" 
<JLMD],[sun.ac.za> I was just wondering whether it might not 
be the time to establish an alternative to the current CCL 
where people can ask questions about certain programs without 
being brand-marked as freaks, where the response is not a 
lecture about the pros and cons of capitalism, socialism, or 
the spending of US taxpayer's money and, most importantly, 
where people do not find the need to apologise for their bad 
English to avoid a lashing.

Just a thought. 

J. Dillen


-----Original Message-----
    
From: owner-chemistry\a/ccl.net [mailto:owner-chemistry\a/ccl.net]
      
Sent: 02 December 2005 17:22
To: Dillen Jan <jlmd\a/sun.ac.za>
Subject: CCL: Gauzzian Compilation


Sent to CCL by: Mehdi Bounouar [mehdi.bounouar*ch.tum.de] Hum,

Well, not replying is sufficient. Beside that this Gauzzian inc.
bashing is really annoying and does not help anyone ...

    
Rather disgusting behavior for a company that charges thousands of 
dollars for taxpayer funded work and then refuses to provide 
comprehensive support for those products it has developed 
      
with money 
    
forcibly removed from other people.
      
also not everyone on this list is an USA tax payer, write 
your congressman for a Gauzzian-US version ;-)


and apologies to everyone  especially to Roger (No answer 
inside) and Jim if he takes my answer as a personal attack 
(sorry bad english)

Mehdihttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www
    
.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.tx> tThis
e-mail message may contain confidential and / or 
  
privileged information. If you are not an addressee or 
otherwise authorized to receive this message, you should not 
use, copy, disclose or take any action based on this e-mail 
or any information contained in the message. If you have 
received this material in error, please advise the sender 
immediately by reply e-mail and delete this message. 
Thank you.the strange characters on the top line 
to the : sign. You can also> 
Search Messages: http://www.ccl.net/htdig  (login: ccl, 
Password: search)> 
-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+
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Sent: December 3, 2005 12:31 PM
> To: Hultin, Philip G. 
> Subject: CCL: What about an alternative CCL ?
> 
> Sent to CCL by: "Jim Kress" [ccl_nospam,kressworks.com] Ah 
> yes, let's assign bad names (flames, trolls, and personal 
> axe-grinding) to topics about which we disagree and then 
> suppress their expression because they have been assigned 
> thusly.  It's a good technique.  One that's been used 
> throughout history to suppress ideas that people didn't like 
> or couldn't disprove. In our current social  environment it's 
> even become a trendy way of dismissing those pesky people 
> with whom we disagree.
> 
> Unfortunately for those who wish to ignore it, there are 
> basic issues regarding the funding of science in our country 
> that must be resolved.  
> 
> That may seem unimportant (or trollish or flamish or axe 
> grinding) now.
> However, in not too many years the Congress' Social Security 
> slush fund (and it's other slush funds) is going to dry up 
> and they won't have any funds to disperse to the scientific 
> community (or many other places for that matter).
> The annual national deficit will reach into the trillion 
> dollar range.  The debt repayment will also reach into the 
> trillion dollar range.  The funding system will collapse or 
> dry up.  The economy may collapse as other nations demand 
> repayment of the debit instruments they hold that are 
> currently propping up our economy.
> 
> The taxpayers will NOT tolerate the extreme increases in tax 
> rates that will be required to maintain science (and other 
> non-Constitutionally mandated) spending at current levels and 
> massive cuts will be enacted.  Spending on science will be 
> among the first to fall because taxpayers will recognize and 
> enforce the basic premise of our government, i.e. we are a 
> Constitutionally Limited Republic where the power wielded by 
> the government is explicitly assigned to it by the citizens 
> (via the Constitution) and the citizens never assigned (via 
> the Constitution) Congress the power to fund science.  The 
> taxpayers will become more and more aware that the government 
> is forcibly taking their money to give to other people to do 
> work they don't care about, think is useless, and was never 
> authorized.  They will exponentially escalate their 
> resistance to this use of force, especially when they see 
> their standard of living destroyed just so the government can 
> give their money to other people.
> 
> What are you all going to do then?
> 
> That is the origination of my 'flames, trolls, and personal 
> axe-grinding'.
> That is the reason I have brought this up.
> 
> You ignore this at your own peril.  Study history.  
> Revolutions have started over less.
> 
> Jim
> 
> 
>
>
> 
-----Original Message-----
> > From: Shobe, David dshobe%sud-chemieinc.com
> [ href="mailto:owner-chemistry:ccl.net">mailto:owner-chemistry:c
cl.net]
> Sent: Friday, December 02, 2005 6:17 PM
> To: Kress, Jim
> Subject: CCL: What about an alternative CCL ?
> 
> Sent to CCL by: "Shobe, David" [dshobe^_^sud-chemieinc.com] 
> I'm afraid that flames, trolls, and personal axe-grinding are 
> inherent to this type of forum. :-(  A second CCL will not help.  
> 
> Not that I mean to excuse such rude behavior.   
> 
> --David Shobe, Ph.D., M.L.S.
> Süd-Chemie, Inc.
> phone (502) 634-7409
> fax (502) 634-7724
> 
> Don't bother flaming me: I'm behind a firewall.
> 
> 
> -----Original Message-----
>
>
> 
From: owner-chemistry__ccl.net [ class="moz-txt-link-freetext" 
> href="mailto:owner-chemistry__ccl.net">mailto:owner-chemistry_
_ccl.net]
>
>
> 
Sent: Friday, December 02, 2005 4:16 PM
> To: Shobe, David
> Subject: CCL: What about an alternative CCL ?
> 
> Sent to CCL by: "Dillen Jan [jlmd],[sun.ac.za]" 
> <JLMD],[sun.ac.za> I was just wondering whether it 
> might not be the time to establish an alternative to the 
> current CCL where people can ask questions about certain 
> programs without being brand-marked as freaks, where the 
> response is not a lecture about the pros and cons of 
> capitalism, socialism, or the spending of US taxpayer's money 
> and, most importantly, where people do not find the need to 
> apologise for their bad English to avoid a lashing.
> 
> Just a thought. 
> 
> J. Dillen
> 
> 
> -----Original Message-----
>
>
> 
From: owner-chemistry\a/ccl.net [ class="moz-txt-link-freetext" 
> href="mailto:owner-chemistry\a/ccl.net">mailto:owner-chemistry
> \a/ccl.net]
>
>
> 
Sent: 02 December 2005 17:22
> To: Dillen Jan <jlmd\a/sun.ac.za>
> Subject: CCL: Gauzzian Compilation
> 
> 
> Sent to CCL by: Mehdi Bounouar [mehdi.bounouar*ch.tum.de] Hum,
> 
> Well, not replying is sufficient. Beside that this Gauzzian inc.
> bashing is really annoying and does not help anyone ...
> 
>
>
> 
Rather disgusting behavior for a company 
> that charges thousands of dollars for taxpayer funded work 
> and then refuses to provide comprehensive support for those 
> products it has developed 
>
>
> 
with money 
>
>
> 
forcibly removed from other people.
>
>
> 
also not everyone on this list is an USA tax 
> payer, write your congressman for a Gauzzian-US version ;-)
> 
> 
> and apologies to everyone  especially to Roger (No answer
> inside) and Jim if he takes my answer as a personal attack 
> (sorry bad english)
> 
> Mehdihttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www
>
>
> 
 wrap="">.ccl.net/chemistry/sub_unsub.shtmlhttp://www.cc
> l.net/spammers.tx> tThis e-mail message may contain 
> confidential and / or
>
>
> 
privileged information. If you are not an 
> addressee or otherwise authorized to receive this message, 
> you should not use, copy, disclose or take any action based 
> on this e-mail or any information contained in the message. 
> If you have received this material in error, please advise 
> the sender immediately by reply e-mail and delete this message. 
> Thank you.the strange characters on the top line to the : 
> sign. You can also> Search Messages:  class="moz-txt-link-freetext" 
> href="http://www.ccl.net/htdig">http://www.ccl.net/htdig  
> (login: ccl,
> Password: search)> 
> -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+
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//www.ccl.
> -+-+-+-+-+net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt
>
>
> 

Oh, excuse me.  Here I was thinking that I was subscribed to an international, 
science-focused list.  I didn't realise that Pax Americana had taken over CCL 
also.

Get a grip Jim.  Take it to an appropriate forum.  Most of us don't care about 
your domestic politics.  Your rants---valid as they may be---don't belong 
here.  I really don't want to have to killfile you.
Sorry for interrupting this (out of  topic) discussion. What this have to do with theoretical chemistry? CCL is a world wide organization for discussion and help on theochem, not politics. And if someone have a english problem it doesn't matter, is not our mother tonge, still we communicate.

Best regards,

-- 
! L-----Q               Juan Alexander Padrón García
!  C---T       Laboratorio de Química Computacional y Teórica
!   U.H     Facultad de Química, Universidad de la Habana
!  L---Q                    padrongj^_^fq.uh.cu    
! C-----T              padron.alexander^_^gmail.com
--------------010106090508070004030203-- From owner-chemistry@ccl.net Mon Dec 5 12:49:00 2005 From: "Wang Yang yangwang2008%gmail.com" To: CCL Subject: CCL: Is there any program for generating capped carbon nanotube coordinates Message-Id: <-30193-051205112954-485-+D1IAzVPPgWw3z0cvnJZMg[]server.ccl.net> X-Original-From: Wang Yang Content-Type: multipart/alternative; boundary="----=_Part_16278_9469217.1133796749189" Date: Mon, 5 Dec 2005 23:32:29 +0800 MIME-Version: 1.0 Sent to CCL by: Wang Yang [yangwang2008*_*gmail.com] ------=_Part_16278_9469217.1133796749189 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Content-Disposition: inline Thanks. I have learned the Nanotube Modeler program. But it seems that Nanotube Modeler can produce only (9,0) and (5,5) tubes with hemisphere of the C_60 ball as the end caps. How can I add caps to other nanotubes such as (8,0) o= r (7,7)? Good Luck! Yang Wang 2005/12/5, Irena Efremenko irena.efremenko{:}weizmann.ac.il < owner-chemistry===ccl.net>: > > Sent to CCL by: Irena Efremenko [irena.efremenko_._weizmann.ac.il] > You can try Nanotube Modeler: > http://jcrystal.com/steffenweber/JAVA/jnano/jnano.html > > Yang Wang yangwang2008]|[gmail.com wrote: > > Sent to CCL by: "Yang Wang" [yangwang2008*_*gmail.com] > > Hello everyone, > > I want to study some capped carbon nanotubes. But I feel it's really > > hard for me to construct geometry coordinates for these nanotubes with > > caps at both ends. > > I wonder if there is any computer program available to construct > > capped carbon nantotube coordinates? Anyone could help me? > > Thanks! > > Dr. Yang Wang> > > > > -- > ****** > Dr. Irena Efremenko > Dept. of Organic Chemistry > Weizmann Institute of Science > 76100 Rehovot, Israel > Phone: +972 8 9343680 > FAX: +972 8 9344142 > Email: irena.efremenko ~~ weizmann.ac.il > ****** > > > > -=3D This is automatically added to each message by the mailing script = =3D-> > > > ------=_Part_16278_9469217.1133796749189 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Content-Disposition: inline Thanks.
I have learned the Nanotube Modeler program. But it seems that N= anotube Modeler can produce only (9,0) and (5,5) tubes with hemisphere of t= he C_60 ball as the end caps. How can I add caps to other nanotubes such as= (8,0) or (7,7)?
Good Luck!

Yang Wang


2005/12/5, Irena Efremenko irena.efremenko{:}weizmann.ac.il <owner-chemistry===ccl.net>: Sent to CCL by: Irena Efremenko [irena.efremenko_._weizmann.ac.il]
You c= an try Nanotube Modeler:
http://jcrystal.com/steffenweber/JAVA/jnano/jnano.html

Yang Wang yangwang2008]|[gmail.com= wrote:
> Sent to CCL by: "Yang  Wang" [yangw= ang2008*_*gmail.com]
> Hello everyon= e,
>    I want to study some capped carbon nanotu= bes. But I feel it's really
> hard for me to construct geometry coordinates for these nanotubes = with
> caps at both ends.
>    I wonder if = there is any computer program available to construct
> capped carbon = nantotube coordinates? Anyone could help me?
>    Thanks!
> Dr. Yang Wang>
>
--
******
Dr. Irena Efremenko
Dept. of Organic Chemistry
= Weizmann Institute of Science
76100 Rehovot, Israel
Phone: +972 8 934= 3680
FAX:   +972 8 9344142
Email: irena.efremenko ~~ weizmann.ac= .il
******



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------=_Part_16278_9469217.1133796749189-- From owner-chemistry@ccl.net Mon Dec 5 13:24:01 2005 From: "Dave Young dave.young(-)springmail.com" To: CCL Subject: CCL: opensource "chem3D" Message-Id: <-30194-051205103735-32478-O2JaOrffflujykOLamF5fw[-]server.ccl.net> X-Original-From: Dave Young Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1 Date: Mon, 5 Dec 2005 08:11:15 -0600 (GMT-06:00) Mime-Version: 1.0 Sent to CCL by: Dave Young [dave.young _ springmail.com] Gilles, Try the eBuilder, which is part of the ECCE package. It's at http://ecce.emsl.pnl.gov/ It isn't open source, but it's free. You can install eBuilder without installing the rest of the ECCE server. The builder is decent, but there are some limitations. It only runs on UNIX / Linux, but I run it frequently on a Window system via a X-Window session using the free X host software that comes with cygwin. It also has some odd inport / export options. For example, you can write out a GAMESS input file. But you can't read in a GAMESS input file. Thus you can't go back to the same input structure and make slight changes if an output comes out badly distorted. Dave Young -----Original Message----- > From: "Gilles Frapper gilles.frapper%x%univ-poitiers.fr" Sent: Dec 4, 2005 8:50 AM To: "Young, David " Subject: CCL: opensource "chem3D" Sent to CCL by: Gilles Frapper [gilles.frapper+*+univ-poitiers.fr] Hello, Do you know a free (opensource ?) software like "Chem3D" ( "easy build" 3D molecules + semi-empirical methods - i.e. AM1/PM3/MNDO) ? I need it for teaching (in french ;-)) Best regards. Gilles -- Gilles Frapper, enseignant-chercheur. Groupe de chimie quantique appliqu�e LACCO UMR 6503 CNRS - Universit� de Poitiers Tel : 05 49 45 35 74 ; fax : mel : gilles.frapper_._univ-poitiers.fr site : http://labo.univ-poitiers.fr/yarglahttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txtDave Young dave.young(0)springmail.com Just another quantum chemistry geek. From owner-chemistry@ccl.net Mon Dec 5 13:59:01 2005 From: "James J. P. Stewart mrmopac__worldnet.att.net" To: CCL Subject: CCL: Mn parameters in MOPAC Message-Id: <-30195-051205123745-14598-TL7fmqAOlz/iGNJ0A+nVDw===server.ccl.net> X-Original-From: "James J. P. Stewart" Content-Type: multipart/alternative; boundary="=====================_61184789==.ALT" Date: Mon, 05 Dec 2005 09:57:43 -0700 Mime-Version: 1.0 Sent to CCL by: "James J. P. Stewart" [mrmopac.:.worldnet.att.net] --=====================_61184789==.ALT Content-Type: text/plain; charset="us-ascii"; format=flowed Regarding N.N.'s request: > How Can I use semiemperical method (am1, pm3, mndo-d and so >on) for Mn in MOPAC? As far as I knowm there is no Mn parameters >avaliable in MOPAC and If I would like to calculate Mn using semi- >empirical method, how can I obtain such parameters (shown below) for >Mn. Work is under way on developing parameters for transition metals. This is slow work, so the new parameter sets will likely not be ready before summer 2006. Jimmy ( ,, ,, ) .-----------------oOOo----(_)----oOOo--------------------------------------. | James J. P. Stewart | | | Stewart Computational Chemistry LLC | E-mail: mrmopac,,worldnet.att.net | | 15210 Paddington Circle | 39/03/15 N, 104/49/29 W | | Colorado Springs CO 80921-2512 | | | USA .ooo0 | Phone: USA +(719) 488-9416 | | ( ) Oooo. | | .------------------------\ (----( )--------------------------------------. \_) ) / (_/ --=====================_61184789==.ALT Content-Type: text/html; charset="us-ascii" Regarding N.N.'s request:

         How Can I use semiemperical method (am1, pm3, mndo-d and so
on) for Mn in MOPAC? As far as I knowm there is no Mn parameters
avaliable in MOPAC and If I would  like to calculate Mn using semi-
empirical method, how can I obtain such parameters (shown below) for
Mn.

Work is under way on developing parameters for transition metals.  This is slow work, so the new parameter sets will likely not be ready before summer 2006.

Jimmy





                         ( ,, ,, )
 .-----------------oOOo----(_)----oOOo--------------------------------------.
 | James J. P. Stewart                 |                                    |
 | Stewart Computational Chemistry LLC | E-mail:  mrmopac,,worldnet.att.net  |
 | 15210 Paddington Circle             |  39/03/15 N, 104/49/29 W           |
 | Colorado Springs CO 80921-2512      |                                    |
 | USA                   .ooo0         | Phone: USA +(719) 488-9416         |
 |                       (   )   Oooo. |                                    |
 .------------------------\ (----(   )--------------------------------------.
                           \_)    ) /
                                 (_/ --=====================_61184789==.ALT-- From owner-chemistry@ccl.net Mon Dec 5 14:34:00 2005 From: "Athanassios Nicolaides athan__ucy.ac.cy" To: CCL Subject: CCL: question on molecular orbitals in CO and NO Message-Id: <-30196-051205124122-20106-SaYOmtiFoITEvETWnau7Gg]|[server.ccl.net> X-Original-From: Athanassios Nicolaides Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="iso-8859-1" Date: Mon, 05 Dec 2005 19:03:31 +0200 Mime-Version: 1.0 Sent to CCL by: Athanassios Nicolaides [athan__ucy.ac.cy] Ulrike, Assuming that that PES "shows" energetic "differences" between two states, a conceivable counter-argument to your first point is that the two observed bands in the case of water are "caused" because the *ion* has two different possible states. Thus, one could claim that (neutral) H2O has two (equivalent) sp(n) (A)Os for the two lps, but that the ion has two "different" sp(n) (A)Os (since one is singly occupied and the other doubly). (That is re-hybridization "takes place" in the ion, "before" measurement of PES peak). It is reasonable to expect that the two orbitals in the ion (sp(n') and sp(n") do not have the same energy and that under the "vigorous" conditions of the experiment either the high-energy one is singly occupied (low-energy peak of PES) or the low-energy orbital is singly occupied (high-energy peak of PES). an ------------------- At 02:21 ðì 5/12/2005 -0500, you wrote: >Sent to CCL by: Ulrike Salzner [salzner%fen.bilkent.edu.tr] >Not claiming that I have a final answer to problem of the meaning of >orbitals, I would like to contribute two arguments to the discussion: > > The first is regarding the fact that orbitals can be transformed >without changing the total wavefunction. While this is correct, it is >also true that the orbital energies are not invariant under unitary >transformations. For example, the two spatially and energetically >different lone pairs (p and sp2) of the water molecule can be >transformed into two identical sp3 hybrids without changing the electron >density. However, the PE spectrum shows two peaks for the lone pairs, >one sharp and one with a vibrational progression at higher energy. >Therefore, I believe that the argument that orbitals are not unique is >false. Only canonical orbitals can be used to interpret PE spectra. >Likewise Koopmans's theorem holds only for canonical orbitals. Moreover, >localization of orbitals is only possible for certain molecules that >fullfill Hund's localization criterium. These things were discussed >nicely by Werner Kutzelnigg, Angew. Chem. Int. Ed. Engl. 1973, 12, >p.546-562. > ____________________________________ Athanassios Nicolaides Department of Chemistry University of Cyprus, POB 20537 Nicosia 1678 CYPRUS tel: +357-2289-2784 fax: +357-2289-2801 e-mail: athan,ucy.ac.cy ____________________________________ From owner-chemistry@ccl.net Mon Dec 5 15:09:00 2005 From: "Irena Efremenko irena.efremenko###weizmann.ac.il" To: CCL Subject: CCL: Is there any program for generating capped carbon nanotube coordinates Message-Id: <-30197-051205134013-8880-peijPlaOKHMmUHtwjNbSiw~~server.ccl.net> X-Original-From: Irena Efremenko Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Mon, 05 Dec 2005 20:39:57 +0200 MIME-Version: 1.0 Sent to CCL by: Irena Efremenko [irena.efremenko-$-weizmann.ac.il] You should choose generate a: nano-tube position 1, 2 C -carbon bond length 1.42 (or to your choice) Ch = {n1,n2}: your 8 and 0 or 7 and 7 tube length in Angstrom create: Now you will see your nanotube list xyz will open new window with xyz coordinates Good luck! Wang Yang yangwang2008%gmail.com wrote: > Sent to CCL by: Wang Yang [yangwang2008*_*gmail.com] > ------=_Part_16278_9469217.1133796749189 > Content-Type: text/plain; charset=ISO-8859-1 > Content-Transfer-Encoding: quoted-printable > Content-Disposition: inline > > Thanks. > I have learned the Nanotube Modeler program. But it seems that Nanotube > Modeler can produce only (9,0) and (5,5) tubes with hemisphere of the C_60 > ball as the end caps. How can I add caps to other nanotubes such as (8,0) o= > r > (7,7)? > Good Luck! > > Yang Wang > > > 2005/12/5, Irena Efremenko irena.efremenko{:}weizmann.ac.il < > owner-chemistry- -ccl.net>: > >>Sent to CCL by: Irena Efremenko [irena.efremenko_._weizmann.ac.il] >>You can try Nanotube Modeler: >>http://jcrystal.com/steffenweber/JAVA/jnano/jnano.html >> >>Yang Wang yangwang2008]|[gmail.com wrote: >> >>>Sent to CCL by: "Yang Wang" [yangwang2008*_*gmail.com] >>>Hello everyone, >>> I want to study some capped carbon nanotubes. But I feel it's really >>>hard for me to construct geometry coordinates for these nanotubes with >>>caps at both ends. >>> I wonder if there is any computer program available to construct >>>capped carbon nantotube coordinates? Anyone could help me? >>> Thanks! >>>Dr. Yang Wang> >>> >>-- >>****** >>Dr. Irena Efremenko >>Dept. of Organic Chemistry >>Weizmann Institute of Science >>76100 Rehovot, Israel >>Phone: +972 8 9343680 >>FAX: +972 8 9344142 >>Email: irena.efremenko ~~ weizmann.ac.il >>****** >> >> >> >>-=3D This is automatically added to each message by the mailing script = > > =3D-> > >> >> > > ------=_Part_16278_9469217.1133796749189 > Content-Type: text/html; charset=ISO-8859-1 > Content-Transfer-Encoding: quoted-printable > Content-Disposition: inline > > Thanks.
I have learned the Nanotube Modeler program. But it seems that N= > anotube Modeler can produce only (9,0) and (5,5) tubes with hemisphere of t= > he C_60 ball as the end caps. How can I add caps to other nanotubes such as= > (8,0) or (7,7)? >
Good Luck!

Yang Wang


>>2005/12/5, Irena Efremenko irena.efremenko{:}weizmann.ac.il < > "mailto:owner-chemistry- -ccl.net">owner-chemistry- -ccl.net>: ockquote class=3D"gmail_quote" style=3D"border-left: 1px solid rgb(204, 204= > , 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;"> > Sent to CCL by: Irena Efremenko [irena.efremenko_._weizmann.ac.il]
You c= > an try Nanotube Modeler:
A/jnano/jnano.html">http://jcrystal.com/steffenweber/JAVA/jnano/jnano.html >

Yang Wang yangwang2008]|[gmail.com= > wrote:
> Sent to CCL by: "Yang  Wang" [yangw= > ang2008*_*gmail.com]
> Hello everyon= > e,
>    I want to study some capped carbon nanotu= > bes. But I feel it's really >
> hard for me to construct geometry coordinates for these nanotubes = > with
> caps at both ends.
>    I wonder if = > there is any computer program available to construct
> capped carbon = > nantotube coordinates? Anyone could help me? >
>    Thanks!
> Dr. Yang Wang>
> r>
--
******
Dr. Irena Efremenko
Dept. of Organic Chemistry
= > Weizmann Institute of Science
76100 Rehovot, Israel
Phone: +972 8 934= > 3680
FAX:   +972 8 9344142 >
Email: irena.efremenko ~~ weizmann.ac= > .il
******



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RTFI: net/chemistry/aboutccl/instructions/">http://www.ccl.net/chemistry/aboutccl= > /instructions/

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> > ------=_Part_16278_9469217.1133796749189--> > -- ****** Dr. Irena Efremenko Dept. of Organic Chemistry Weizmann Institute of Science 76100 Rehovot, Israel Phone: +972 8 9343680 FAX: +972 8 9344142 Email: irena.efremenko===weizmann.ac.il ****** From owner-chemistry@ccl.net Mon Dec 5 15:44:01 2005 From: "Shobe, David dshobe###sud-chemieinc.com" To: CCL Subject: CCL: What about an alternative CCL ? Message-Id: <-30198-051205144301-12565-TT0KMLS66CFZDTzU0/He3Q . server.ccl.net> X-Original-From: "Shobe, David" Content-class: urn:content-classes:message Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="iso-8859-1" Date: Mon, 5 Dec 2005 20:43:02 +0100 MIME-Version: 1.0 Sent to CCL by: "Shobe, David" [dshobe]![sud-chemieinc.com] Jim, I don't consider your recent posts to be flames or trolls (since you seem to be sincere and not just posting in order to get a reaction). But I would put them in the "personal axe-grinding" category, since you keep returning to this subject whenever you can find the least bit of connection to the actual topic of the thread. I don't believe in censorship. (Another reason I don't want a second CCL--I prefer an ummoderated list to a moderated one). The decision of what you post on CCL should be yours. But I will *ask* you to discuss computational chemistry instead of politics. --David Shobe, Ph.D., M.L.S. Süd-Chemie, Inc. phone (502) 634-7409 fax (502) 634-7724 Don't bother flaming me: I'm behind a firewall. -----Original Message----- > From: Jim Kress [mailto:ccl_nospam]|[kressworks.com] Sent: Saturday, December 03, 2005 1:06 PM To: Shobe, David Subject: FW: What about an alternative CCL ? David, Inasmuch as you had responded off list to me previously, I thought it appropriate I respond to you in kind (as well as to the list). I would have just replied to you (and I apologize for my tardiness) but, since the topic re-emerged I decided to reply to the whole list. Here is my message to our community: -----Original Message----- > From: Jim Kress [mailto:ccl_nospam]|[kressworks.com] Sent: Saturday, December 03, 2005 12:14 PM To: 'CCL Subscribers' Subject: RE: What about an alternative CCL ? Ah yes, let's assign bad names (flames, trolls, and personal axe-grinding) to topics about which we disagree and then suppress their expression because they have been assigned thusly. It's a good technique. One that's been used throughout history to suppress ideas that people didn't like or couldn't disprove. In our current social environment it's even become a trendy way of dismissing those pesky people with whom we disagree. Unfortunately for those who wish to ignore it, there are basic issues regarding the funding of science in our country that must be resolved. That may seem unimportant (or trollish or flamish or axe grinding) now. However, in not too many years the Congress' Social Security slush fund (and it's other slush funds) is going to dry up and they won't have any funds to disperse to the scientific community (or many other places for that matter). The annual national deficit will reach into the trillion dollar range. The debt repayment will also reach into the trillion dollar range. The funding system will collapse or dry up. The economy may collapse as other nations demand repayment of the debit instruments they hold that are currently propping up our economy. The taxpayers will NOT tolerate the extreme increases in tax rates that will be required to maintain science (and other non-Constitutionally mandated) spending at current levels and massive cuts will be enacted. Spending on science will be among the first to fall because taxpayers will recognize and enforce the basic premise of our government, i.e. we are a Constitutionally Limited Republic where the power wielded by the government is explicitly assigned to it by the citizens (via the Constitution) and the citizens never assigned (via the Constitution) Congress the power to fund science. The taxpayers will become more and more aware that the government is forcibly taking their money to give to other people to do work they don't care about, think is useless, and was never authorized. They will exponentially escalate their resistance to this use of force, especially when they see their standard of living destroyed just so the government can give their money to other people. What are you all going to do then? That is the origination of my 'flames, trolls, and personal axe-grinding'. That is the reason I have brought this up. You ignore this at your own peril. Study history. Revolutions have started over less. Jim > -----Original Message----- > From: Shobe, David dshobe%sud-chemieinc.com > [mailto:owner-chemistry]|[ccl.net] > Sent: Friday, December 02, 2005 6:17 PM > To: Kress, Jim > Subject: CCL: What about an alternative CCL ? > > Sent to CCL by: "Shobe, David" [dshobe^_^sud-chemieinc.com] I'm afraid > that flames, trolls, and personal axe-grinding are inherent to this > type of forum. :-( A second CCL will not help. > > Not that I mean to excuse such rude behavior. > > --David Shobe, Ph.D., M.L.S. > Süd-Chemie, Inc. > phone (502) 634-7409 > fax (502) 634-7724 > > Don't bother flaming me: I'm behind a firewall. > > > -----Original Message----- > > From: owner-chemistry__ccl.net [mailto:owner-chemistry__ccl.net] > Sent: Friday, December 02, 2005 4:16 PM > To: Shobe, David > Subject: CCL: What about an alternative CCL ? > > Sent to CCL by: "Dillen Jan [jlmd],[sun.ac.za]" > I was just wondering whether it might not be the > time to establish an alternative to the current CCL where people can > ask questions about certain programs without being brand-marked as > freaks, where the response is not a lecture about the pros and cons of > capitalism, socialism, or the spending of US taxpayer's money and, > most importantly, where people do not find the need to apologise for > their bad English to avoid a lashing. > > Just a thought. > > J. Dillen > > > -----Original Message----- > > From: owner-chemistry\a/ccl.net [mailto:owner-chemistry\a/ccl.net] > Sent: 02 December 2005 17:22 > To: Dillen Jan > Subject: CCL: Gauzzian Compilation > > > Sent to CCL by: Mehdi Bounouar [mehdi.bounouar*ch.tum.de] Hum, > > Well, not replying is sufficient. Beside that this Gauzzian inc. > bashing is really annoying and does not help anyone ... > > > Rather disgusting behavior for a company that charges thousands of > > dollars for taxpayer funded work and then refuses to provide > > comprehensive support for those products it has developed > with money > > forcibly removed from other people. > > also not everyone on this list is an USA tax payer, write your > congressman for a Gauzzian-US version ;-) > > > and apologies to everyone especially to Roger (No answer > inside) and Jim if he takes my answer as a personal attack (sorry bad > english) > > Mehdihttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www .ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.tx> tThis e-mail message may contain confidential and / or > privileged information. If you are not an addressee or otherwise > authorized to receive this message, you should not use, copy, disclose > or take any action based on this e-mail or any information contained > in the message. If you have received this material in error, please > advise the sender immediately by reply e-mail and delete this message. > Thank you. > > > > -= This is automatically added to each message by the mailing script > =- To recover the email address of the author of the message, please > change the strange characters on the top line to the ]|[ sign. You can > also> > Search Messages: http://www.ccl.net/htdig (login: ccl, > Password: search)> > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ > -+-+-+-+-+ > > > > > > This e-mail message may contain confidential and / or privileged information. If you are not an addressee or otherwise authorized to receive this message, you should not use, copy, disclose or take any action based on this e-mail or any information contained in the message. If you have received this material in error, please advise the sender immediately by reply e-mail and delete this message. Thank you. From owner-chemistry@ccl.net Mon Dec 5 18:11:01 2005 From: "Robinson, James James.Robinson=evotec.com" To: CCL Subject: CCL: What about an alternative CCL ? Message-Id: <-30199-051205180614-9319-jT+zEsHP98YYYvZUGGhmRw-.-server.ccl.net> X-Original-From: "Robinson, James" Content-class: urn:content-classes:message Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="iso-8859-1" Date: Mon, 5 Dec 2005 23:06:06 -0000 MIME-Version: 1.0 Sent to CCL by: "Robinson, James" [James.Robinson]^[evotec.com] Dear list During my part-time PhD studies and brief career in drug design, I found the list provided some inspiration and food-for-thought from simply reading comments and problems people had. Stuck in a small office, it was a comfort to realise that other people where having similar problems to my own. Sometimes the questions asked on the CCL served to provide the seed for problem solving. There is no need for an alternative CCL, its does a very good job as it is. James Robinson -----Original Message----- > From: owner-chemistry+*+ccl.net [mailto:owner-chemistry+*+ccl.net] Sent: 05 December 2005 20:54 To: Robinson, James Subject: CCL: What about an alternative CCL ? Sent to CCL by: "Shobe, David" [dshobe]![sud-chemieinc.com] Jim, I don't consider your recent posts to be flames or trolls (since you seem to be sincere and not just posting in order to get a reaction). But I would put them in the "personal axe-grinding" category, since you keep returning to this subject whenever you can find the least bit of connection to the actual topic of the thread. I don't believe in censorship. (Another reason I don't want a second CCL--I prefer an ummoderated list to a moderated one). The decision of what you post on CCL should be yours. But I will *ask* you to discuss computational chemistry instead of politics. --David Shobe, Ph.D., M.L.S. Süd-Chemie, Inc. phone (502) 634-7409 fax (502) 634-7724 Don't bother flaming me: I'm behind a firewall. -----Original Message----- > From: Jim Kress [mailto:ccl_nospam ~ kressworks.com] Sent: Saturday, December 03, 2005 1:06 PM To: Shobe, David Subject: FW: What about an alternative CCL ? David, Inasmuch as you had responded off list to me previously, I thought it appropriate I respond to you in kind (as well as to the list). I would have just replied to you (and I apologize for my tardiness) but, since the topic re-emerged I decided to reply to the whole list. Here is my message to our community: -----Original Message----- > From: Jim Kress [mailto:ccl_nospam ~ kressworks.com] Sent: Saturday, December 03, 2005 12:14 PM To: 'CCL Subscribers' Subject: RE: What about an alternative CCL ? Ah yes, let's assign bad names (flames, trolls, and personal axe-grinding) to topics about which we disagree and then suppress their expression because they have been assigned thusly. It's a good technique. One that's been used throughout history to suppress ideas that people didn't like or couldn't disprove. In our current social environment it's even become a trendy way of dismissing those pesky people with whom we disagree. Unfortunately for those who wish to ignore it, there are basic issues regarding the funding of science in our country that must be resolved. That may seem unimportant (or trollish or flamish or axe grinding) now. However, in not too many years the Congress' Social Security slush fund (and it's other slush funds) is going to dry up and they won't have any funds to disperse to the scientific community (or many other places for that matter). The annual national deficit will reach into the trillion dollar range. The debt repayment will also reach into the trillion dollar range. The funding system will collapse or dry up. The economy may collapse as other nations demand repayment of the debit instruments they hold that are currently propping up our economy. The taxpayers will NOT tolerate the extreme increases in tax rates that will be required to maintain science (and other non-Constitutionally mandated) spending at current levels and massive cuts will be enacted. Spending on science will be among the first to fall because taxpayers will recognize and enforce the basic premise of our government, i.e. we are a Constitutionally Limited Republic where the power wielded by the government is explicitly assigned to it by the citizens (via the Constitution) and the citizens never assigned (via the Constitution) Congress the power to fund science. The taxpayers will become more and more aware that the government is forcibly taking their money to give to other people to do work they don't care about, think is useless, and was never authorized. They will exponentially escalate their resistance to this use of force, especially when they see their standard of living destroyed just so the government can give their money to other people. What are you all going to do then? That is the origination of my 'flames, trolls, and personal axe-grinding'. That is the reason I have brought this up. You ignore this at your own peril. Study history. Revolutions have started over less. Jim > -----Original Message----- > From: Shobe, David dshobe%sud-chemieinc.com [mailto:owner-chemistry ~ > ccl.net] > Sent: Friday, December 02, 2005 6:17 PM > To: Kress, Jim > Subject: CCL: What about an alternative CCL ? > > Sent to CCL by: "Shobe, David" [dshobe^_^sud-chemieinc.com] I'm afraid > that flames, trolls, and personal axe-grinding are inherent to this > type of forum. :-( A second CCL will not help. > > Not that I mean to excuse such rude behavior. > > --David Shobe, Ph.D., M.L.S. > Süd-Chemie, Inc. > phone (502) 634-7409 > fax (502) 634-7724 > > Don't bother flaming me: I'm behind a firewall. > > > -----Original Message----- > > From: owner-chemistry__ccl.net [mailto:owner-chemistry__ccl.net] > Sent: Friday, December 02, 2005 4:16 PM > To: Shobe, David > Subject: CCL: What about an alternative CCL ? > > Sent to CCL by: "Dillen Jan [jlmd],[sun.ac.za]" > I was just wondering whether it might not be the > time to establish an alternative to the current CCL where people can > ask questions about certain programs without being brand-marked as > freaks, where the response is not a lecture about the pros and cons of > capitalism, socialism, or the spending of US taxpayer's money and, > most importantly, where people do not find the need to apologise for > their bad English to avoid a lashing. > > Just a thought. > > J. Dillen > > > -----Original Message----- > > From: owner-chemistry\a/ccl.net [mailto:owner-chemistry\a/ccl.net] > Sent: 02 December 2005 17:22 > To: Dillen Jan > Subject: CCL: Gauzzian Compilation > > > Sent to CCL by: Mehdi Bounouar [mehdi.bounouar*ch.tum.de] Hum, > > Well, not replying is sufficient. Beside that this Gauzzian inc. > bashing is really annoying and does not help anyone ... > > > Rather disgusting behavior for a company that charges thousands of > > dollars for taxpayer funded work and then refuses to provide > > comprehensive support for those products it has developed > with money > > forcibly removed from other people. > > also not everyone on this list is an USA tax payer, write your > congressman for a Gauzzian-US version ;-) > > > and apologies to everyone especially to Roger (No answer > inside) and Jim if he takes my answer as a personal attack (sorry bad > english) > > Mehdihttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www .ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.tx> tThis e-mail message may contain confidential and / or > privileged information. 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If you are not an addressee or otherwise authorized to receive this message, you should not use, copy, disclose or take any action based on this e-mail or any information contained in the message. If you have received this material in error, please advise the sender immediately by reply e-mail and delete this message. Thank you.http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt From owner-chemistry@ccl.net Mon Dec 5 22:59:01 2005 From: "Alan Shusterman alan_._reed.edu" To: CCL Subject: CCL: question on molecular orbitals in CO and NO Message-Id: <-30200-051205225737-19341-4xzKZMdWJhGoBVu6HWM1Fg{=}server.ccl.net> X-Original-From: Alan Shusterman Content-Type: multipart/alternative; boundary="------------040802050402060409090209" Date: Mon, 05 Dec 2005 19:56:49 -0800 MIME-Version: 1.0 Sent to CCL by: Alan Shusterman [alan-,-reed.edu] This is a multi-part message in MIME format. --------------040802050402060409090209 Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit Three points. 1. Re: Itatani et al. I'm sorry that I didn't keep the emails that I exchanged with Itatani (or possibly it was another author?). Itatani (?) admitted to me that, even though the article said "orbitals" had been imaged, it was unnecessary (but more fun) to interpret the data in this way. 2. Orbitals & CI As we all know (but are tempted to forget?), orbital-based wave functions cannot provide exact solutions of the Schrodinger equation unless we work with a complete (infinite) basis set and develop a complete (infinite) CI expansion within this basis set. This means that hardly any of the determinants in the CI will be based on identical orbitals. Two randomly selected determinants will only have a few orbitals in common, and some determinants will have no two orbitals in common. This poses an insurmountable problem for the members of the "orbitals are real-orbitals are observable" camp. There is no way to say which determinant in a complete CI expansion contains the "real/observable" orbitals. (If there were, what would one say about the infinite number of other orbitals that appear in the other determinants?) 3. Can we move this conversation forward? It seems to me that the last time the "are orbitals real?" question arose, the discussion on the list eventually moved in some interesting directions, but only because the contributors moved beyond the stale (but sadly neverending) debate over "are orbitals real?" This is just my opinion, but it's too bad that so much energy gets expended over something as basic and unproductive as "are orbitals real?" However, if this is the price to pay for interesting questions, like "how does model X (AIM, NBO, FMO, etc.) explain phenomenon Y (twisting in ethylene, etc.)?" then I'll gladly pay it. But I can't help wishing that there was a simpler path to these scientifically productive questions. (I imagine biologists would feel the same frustration if the only way for them to talk about mutations, etc., was to first ask and discuss whether everyone in the room agreed that evolution by natural selection was a real phenomenon.) -Alan Eric Scerri scerri_+_chem.ucla.edu wrote: >Sent to CCL by: Eric Scerri [scerri,chem.ucla.edu] > >Just a point about all this, > >There are now claims that relative phases have been observed, as in >the recent Itatani paper in Nature. > >What do listmembers think of the this? Does it constitute the >observation of orbitals in any sense? > >Or would that require the observation of absolute phases? > > > >eric scerri > > > >------------------------------------------------------------------------ >------------------------ >On Dec 2, 2005, at 10:43 AM, Sengen Sun sengensuna/yahoo.com wrote: > > > >>Sent to CCL by: Sengen Sun [sengensun() yahoo.com] >>Joslyn, >> >>Good suggestion. Let us put it off to avoid being >>heated up. I thought the winter and the blizard could >>help...... >> >>Actually, the heat could be avoided if we just simply >>say TRUE or FALSE to the quote by Hoffmann. >> >>I have been overwhelmed by some heat of agreements and >>disagreements in a bunch of private e-mails in the >>last 30 hours. A coule of them are too long without a >>clear point. >> >>If an experimental quantity A tells something or some >>actions about B, B then can be measured through A. In >>the other words, can a physical reality tell anything >>of no physical existence and no physical meaning? Is >>not this an interesting philosophical issue? >> >>But we, including many Doctors of Philosophy, should >>put off the discussion, ignore it, or discard it to >>avoid being burnt! Let us go back to our daily things >>that do not generate heat then. I have no problem to >>go back to some cool science and cool philisophy. >> >>Thanks to every one for contributions and attention. >> >> >>-:) >> >>Sengen >>------------------------------------------------ >> >> >> >> >>>From: Joslyn Y Kravitz >>>Subject: CCL: question on molecular orbitals in CO >>>and NO >>>Date: Thu, 1 Dec 2005 15:57:37 -0500 (EST) >>> >>> >>>Didn't we just have this conversation in February? >>>Not that it wasn't interesting but I seem to recall >>> >>> >>that >> >> >>>it got rather heated and since we've recently had a >>>bunch of heated debates on the list maybe now is not >>>the time to do this again. >>> >>> >>> >>>__________________________________ >>>Start your day with Yahoo! - Make it your home page! >>> >>>http://www.yahoo.com/r/hs >>> >>> >>> >> >> >> >> >>__________________________________________ >>Yahoo! DSL - Something to write home about. >>Just $16.99/mo. or less. >>dsl.yahoo.com >> >> >> >>-= This is automatically added to each message by the mailing >>script =- >>To recover the email address of the author of the message, please >>change> >>Search Messages: http://www.ccl.net/htdig (login: ccl, Password: >>search)> >>-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+- >>+-+-+ >> >> >> >> > >Dr. Eric Scerri >Department of Chemistry & Biochemistry, >Charles Young Drive, >Los Angeles, >CA 90095. > >310 206 7443 >fax: 310 206 2061 > >UCLA faculty web page: http://www.chem.ucla.edu/dept/Faculty/scerri/ > >Editor of Foundations of Chemistry, >http://springerlink.metapress.com/(uw25gnu4jydrz5555tyeokjs)/app/home/ >journal.asp?referrer=parent&backto=linkingpublicationresults,1:103024,1> > > > > -- Alan Shusterman Chemistry Department Reed College Portland, OR 97202-8199 503-517-7699 http://academic.reed.edu/chemistry/alan/ "Yield and overcome; Bend and be straight." Lao Tzu 22 --------------040802050402060409090209 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Three points.

1. Re: Itatani et al.

I'm sorry that I didn't keep the emails that I exchanged with Itatani (or possibly it was another author?). Itatani (?) admitted to me that, even though the article said "orbitals" had been imaged, it was unnecessary (but more fun) to interpret the data in this way.

2. Orbitals & CI

As we all know (but are tempted to forget?), orbital-based wave functions cannot provide exact solutions of the Schrodinger equation unless we work with a complete (infinite) basis set and develop a complete (infinite) CI expansion within this basis set.

This means that hardly any of the determinants in the CI will be based on identical orbitals. Two randomly selected determinants will only have a few orbitals in common, and some determinants will have no two orbitals in common. This poses an insurmountable problem for the members of the "orbitals are real-orbitals are observable" camp. There is no way to say which determinant  in a complete CI expansion contains the "real/observable" orbitals. (If there were, what would one say about the infinite number of other orbitals that appear in the other determinants?)

3. Can we move this conversation forward?

It seems to me that the last time the "are orbitals real?" question arose, the discussion on the list eventually moved in some interesting directions, but only because the contributors moved beyond the stale (but sadly neverending) debate over "are orbitals real?" This is just my opinion, but it's too bad that so much energy gets expended over something as basic and unproductive as "are orbitals real?" However, if this is the price to pay for interesting questions, like "how does model X (AIM, NBO, FMO, etc.) explain phenomenon Y (twisting in ethylene, etc.)?" then I'll gladly pay it. But I can't help wishing that there was a simpler path to these scientifically productive questions.

(I imagine biologists would feel the same frustration if the only way for them to talk about mutations, etc., was to first ask and discuss whether everyone in the room agreed that evolution by natural selection was a real phenomenon.)

-Alan

Eric Scerri scerri_+_chem.ucla.edu wrote: 
Sent to CCL by: Eric Scerri [scerri,chem.ucla.edu]

Just a point about all this,

There are now claims that relative phases have been observed, as in  
the recent Itatani paper in Nature.

What do listmembers think of the this?  Does it constitute the  
observation of orbitals in any sense?

Or would that require the observation of absolute phases?



eric scerri



------------------------------------------------------------------------ 
------------------------
On Dec 2, 2005, at 10:43 AM, Sengen Sun sengensuna/yahoo.com wrote:

  
Sent to CCL by: Sengen Sun [sengensun() yahoo.com]
Joslyn,

Good suggestion. Let us put it off to avoid being
heated up. I thought the winter and the blizard could
help......

Actually, the heat could be avoided if we just simply
say TRUE or FALSE to the quote by Hoffmann.

I have been overwhelmed by some heat of agreements and
disagreements in a bunch of private e-mails in the
last 30 hours. A coule of them are too long without a
clear point.

If an experimental quantity A tells something or some
actions about B, B then can be measured through A. In
the other words, can a physical reality tell anything
of no physical existence and no physical meaning? Is
not this an interesting philosophical issue?

But we, including many Doctors of Philosophy, should
put off the discussion, ignore it, or discard it to
avoid being burnt! Let us go back to our daily things
that do not generate heat then. I have no problem to
go back to some cool science and cool philisophy.

Thanks to every one for contributions and attention.


-:)

Sengen
------------------------------------------------


    
From: Joslyn Y Kravitz <jyudenfr###umich.edu>
Subject: CCL: question on molecular orbitals in CO
and NO
Date: Thu, 1 Dec 2005 15:57:37 -0500 (EST)


Didn't we just have this conversation in February?
Not that it wasn't interesting but I seem to recall
      
that
    
it got rather heated and since we've recently had a
bunch of heated debates on the list maybe now is not
the time to do this again.


		
__________________________________
Start your day with Yahoo! - Make it your home page!

http://www.yahoo.com/r/hs

      



		
__________________________________________
Yahoo! DSL – Something to write home about.
Just $16.99/mo. or less.
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310 206 7443
fax: 310 206 2061

UCLA faculty web page:  http://www.chem.ucla.edu/dept/Faculty/scerri/

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-- 
Alan Shusterman
Chemistry Department
Reed College
Portland, OR 97202-8199
503-517-7699
http://academic.reed.edu/chemistry/alan/
"Yield and overcome; Bend and be straight." Lao Tzu 22
--------------040802050402060409090209--