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Information About Computational Chemistry List

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 1. What Is The Computational Chemistry List? 
 2. How To Subscribe Or Unsubscribe 
 3. How to Filtes your CCL Messages
 4. How To Post To The Computational Chemistry List 
 5. Commercial Software Announcements 
 6. Employment Opportunities 
 7. Accessing Archives Of The Computational Chemistry List 
 8. Uploading your materials to CCL Archives
 9. Searching CCL Archives
10. CCL On The World Wide Web 
11. Disclaimers 
12. List Administrators 

1. What Is The Computational Chemistry List?

The Computational Chemistry List (CCL) is an e-mail exploder which
allows researchers that use computers in chemistry (broadly speaking:
chemistry, materials science and life sciences) to exchange information
and experience. This list is not restricted to any particular chemistry
software or methodology; anyone is welcome to subscribe and post as long
as the message is related to computer applications in chemistry (broadly

It is currently organized as LLC registered in the State of Ohio
under the name: Computational Chemistry List, Ltd.
CCL is formally a for-profit organization and is supported by
income from services that it provides. Please review CCL services
and choose the ones that you need:

Thanks to all of you who supported CCL in the past. 

Posting and receiving messages to/from CCL subscribers is free as
is also access to CCL Web site. CCL Archives and Web site are
Copyrighted by CCL and may not be mirrored on a public server without
expressed permission of Computational Chemistry List, Ltd. 

CCL operates since January 1991. The archive of previous messages
is available at:

and is available as a link from the CCL Home page at:

You do not have to be a subscriber to post a message to CCL.
However, you need to be cleared for posting by List Administrator
when you send your first message from a given address.
Likewise, your e-mail address may be blocked from posting to CCL
by CCL Administrators, if you do not follow the rules of the CCL
and post messages that are inappropriate.

Topics that may appear on the list include:

 o Reporting bugs in chemistry software and possible work-arounds
 o New chemistry software announcements 
 o Announcements of workshops and symposia related to use
   of computers in chemistry, materials science, or life sciences.
 o New methods and techniques in computer use relevant to chemistry.
 o Questions and answers about solving computational problems in
 o Programs and utilities useful for CCL community.
 o Information on the availability of particular software, data, etc. 
 o Hardware-related issues relevant to the computational chemistry
 o Opinions about services and products in the realm of
   computer use in chemistry.

Topics which may not appear on this list include:

 o Personal attacks.
 o Topics unrelated to computer applications in chemistry, materials
   or life sciences.
 o Announcements of "vaporware".
 o Commercial "Meet us at the booth" announcements.
 o Announcements of job openings or CV's. These are handled off
   line and posted on the CCL Web site. This is a paid service
   rendered by CCL Managers, and details can be found at:
 o Email address inquiries on the CCL. Please explore Search Engines
   (like: and  printed directories first.
   If you still cannot find a given person/group, please contact
   CCL administrator at, but do not
   post these inquires to CCL subscribers.

Rules for commercial software announcements are described in Section 5.

2. How To Subscribe, Unsubscribe

To subscribe (or unsubscribe) to the Computational Chemistry List
please use an appropriate Web page available from the CCL Home Page:

Please remember to whitelist the domain [] if you
use aggressive spam filters. CCL confirmation messages and the messages
from CCL members contain HTML links. Such messages are often discarded
by spam filters.

If this does not work for you, please contact CCL Administrators
at chemistry-request(-at-) 

3. How to Filter Your CCL Messages

CCL allows you to filter your CCL messages. Each subscriber can set up
a filter that consists of regular expressions (flexible text matches)
and associated positive or negative scores. The scores of regular
expressions that matched the message are summed together. If the 
resulting sum is negative, the message is not delivered to 
the filter owner. The detailed explanation on how to set up 
the filter via Web interface is provided in:
The filter setup form is located at:
This is a new service, Please report suggestion and bug reports to
CCL administrator at: chemistry-request(-at-)

4. How To Post To The Computational Chemistry List

You can post your message to all subscribers of CCL by using
an appropriate Web page available from CCL Home Page:
Make sure that you select the receipient of your email correctly.
You can also send regular e-mail to chemistry(-at-)
Attachments are discouraged, and messages that contain attachments
that may potentially contain dangerous content (e.g., all applications
or some images) will be stopped by CCL distribution software.
For example, messages with "winmail.dat" attachment will prevent
message from being distributed. The "winmail.dat" attachment is
TOTALLY useless, does not serve any usefull purpose, and only
Microsoft software can make use of it. To get rid of it in Outlook
do the following:
   1) Click on Tools
   2) Click on Options -> Mail Format tab
   3) In the Sent list select Plain Text and click OK
(of course the instructions may not work for you since Microsoft is
constantly improving they user interface and what you learned yesterday
will not work today).

If your mail bounces from the domain, please read the file
The has ITS OWN blacklist, and sometimes your machine may be
blacklisted automatically. 

If you [Reply] to a CCL message, most mail programs will send
your mail to the chemistry(-at-) address. This is intended.
However, please make sure that you see chemistry(-at-)
address in your To: field before sending. Your mail program may
be "special" and can select another address that is used to
collect bounces. If you see owner-chemistry.... on your To: line
when responding, your message will go to a junk mailbox to be
processed automatically to extract spamming addresses and block them.
or otherwise, your mail will be junked!!!

Once you have sent e-mail to CCL Subscribers (either by regular
e-mail to chemistry(-at-) email or via the Web form)
the CCL mail server will ask you for confirmation. You should
receive a message asking you to confirm your posting to CCL.
It will tell you what to do. Without your confirmation your message
will not be distributed to CCL subscribers. If you do not get
confirmation reques, please contact the CCL administrator so we can
study what is the problem.

IF YOU WANT TO RESPOND TO THE AUTHOR of the message, you have to
enter the address manually. The Sender: and From: addresses
of CCL messages are set to the
so the bounces go to this address. No human reads this mail
and it is processed by scripts. If you send a message to it is as good, as if you dumped it
into your Trash folder.

The actual address of the AUTHOR of the message is provided as
a comment on the From: line of your CCL message, e.g.,

       | comment (optionally in quotes) |email address in brackets|
  From: Shmoe, Joe A  joe*-* <>

The AUTHOR's address is obfuscated by CCL mailing software to fool
harvesting robots of spammers. In this example it is actually:

       "Shmoe, Joe A" <>

Since you are a human, you can figure it out by knowing the format:

       | author name and obfuscated address  |<>|

Extract AUTHOR's name: "Last, First M" (though the format varies
and some mails do not have this part at all), then recreate AUTHOR's email
address by replacing JUNK with e-mail's "at" sign: @, (that is:
write email address as USERID@MACHINE.NAME). Finally, skip the
<> and you will get the following result: 
   Shmoe, Joe A <>
It never hurts to enclose the name/comment in quotes as:
   "Shmoe, Joe A" <>
Note that the actual email address is enclosed in angle brackets.
If you want to put more than one address on the To: line of your
message (e.g., to send response also to CCL Subscribers), you
need to separate complete addresses with commas or semicolons (the
semicolons were introduced by MicroSoft to make their mail
addressing incompatible with UNIX but the UNIX now accommodates it).
For example:
  To: "Shmoe, Joe A" <>, "CCL List" <>

The list is uncensored; nobody screens the messages before they are
posted. While some automatic tests are done, the messages are not
routinely reviewed. Before you post to the list, make sure that your
message is correct and adheres to the rules. Remember that your message
will be received by thousands of people throughout the world. Try to
educate and be educated. Avoid one-line messages, like: "Thank you
for your help". They only clutter mailboxes of those who helped you.
However, you are encouraged to post a summary of responses and share
with CCL subscribers your experience in applying them. 

The VERY important part of your posting is the Subject field. Your
message will be rejected without it. The subject line should not be longer
than 60 characters, since many e-mail processing utilities truncate
long Subject: lines when indexing messages. People screen incoming
e-mail by the Subject: line, so make it clear. Subjects like:
"Help", "Hello", "My Message", etc. are useless, and will be
often either discarded by spam filtering software or deleted by
subscribers before reading.

Lately, the CCL receives a few thousands spam messages a day and for that
reason it is protected by the blacklist. While the blacklist was available
publicly on the Web, I had to remove it. People were finding their IP
addresses mentioned on this list via Google search and asking me for removal
from the list even though they were not associated in anyway with CCL and
not using its services. And my blacklist is used by a SINGLE machine only,
namely: I decided to remove the list from the public view. If you
have problems sending mail to domain, please contact me with the
copy of the complete bounce (including all headers) and I will investigate.
If you are on my blacklist, you get rejected with a bounce containing error:
Rejected: 5.7.1
If your mail is rejected, you obviously cannot send me a message via regular
email, since it will be rejected, unless you use some other machine.
Therefore, please contact CCL administrators via Web Form for sending mail
that is available from CCL Home page:

I will gladly remove your IP address from this list when requested. Note,
if your computer is blacklisted, it is MOST LIKELY not your fault.
The blacklist is created automatically by software, and occasionally
innocent IP addresses end up there due to various exploits used by
spammers. We will not be able to tell you why your address ended up
there, since the junk mail is removed from the server as soon as possible
to save disk space.
If you want to post a LONGER message, please, DO NOT!!! Some people check
e-mail on slower modems, often at home in the evening, so please be
considerate. If you really need to share some longer piece of
output or software, send your longer file to the administrators
and we will place it on CCL Web site. You can then refer to
it in your message by providing location (URL) received from CCL

As a courtesy to the other subscribers, it is a good idea to include
your name and e-mail address at the end of your message so that people
may contact you directly. The e-mail addresses will be obfuscated
before your message is saved in the archives or sent to subscribers.
This done to the fight address harvesting by spammers and to
prevent spyware or viruses on subscriber's computer from collecting
e-mail addresses of people who post to CCL. Humans can easily
deduct the correct e-mail address by looking at the modified

If you have problems or suggestions, contact us at:
or use the Web Form available from CCL Home Page.

If you are not sure if your message was distributed to CCL subscribers
check the CCL archives at:
(YYYY stands for current year, MM for month, and DD for day).

If you do not see your message there, please contact us at our administrative
address (i.e., chemistry-request(-at-) Do not resend your message
before checking with us first, so it does not get posted twice. At the same
time, if you write something in fury, do not count on us to catch it.
We do not review the messages, and we cannot stop them from distribution.

5. Commercial Software Announcements

"Commercial software" is defined as any software that was sold to
anyone for more than the cost of handling and documentation. 
A "commercial post" is defined as commercial software advertisement
posted by the people who develop or sell the software. Posts responding to
user questions, as well as bug reports, requests for comments, and tips on
efficient software use are not considered commercial postings and are
highly encouraged. Commercial software reviews or evaluations conducted
or posted by people that are not associated with the software vendor/developer
are also encouraged.

Those wishing to submit commercial posts to the list should abide by the
following rules. Short (25 lines or less) commercial postings are allowed.
They should include a straightforward subject line. Reposts are not
allowed unless new features/releases become available. Announcements
of "vaporware" (software that is not yet working or available), and
invitations to expositions and trade shows at meetings are not allowed.

6. Employment Opportunities

Even short announcements of employment opportunities SHOULD NOT be sent
to subscribers of CCL.
CCL maintains the list of job opportunities on the CCL Web server at:
The original reason for this (that is still valid), was to limit traffic
on the list to matters of general interest. Obviously many of CCL
subscribers are not looking for any job. Another reason for this
restriction is that maintaining Job List is one of the very few
services from which CCL gets its support. The CCL Job List is very
successful and attracts thousands of visitors daily. It is actively
indexed by all major Search Engines. Thousands of positions were
filled by suitable candidates who learned about the job by accessing
job listing on the CCL Job list. You are encouraged to use this service
and support CCL in this manner. Please encourage your friends,
HR Department, or your boss to use this CCL service to find qualified
candidates from all over the world. You will be making them a favor
and at the same time ensure that CCL may continue in the future.
Learn more about this service by reviewing pages at:

7. Accessing Archives Of The Computational Chemistry List

You can retrieve all available materials from CCL archives via Web.
Just point your browser at:
and follow navigation tools or search the archives. This is by far the
easiest and the most supported way of getting CCL materials.
But other mechanisms are provided. Files are also available via
anonymous FTP server from For example:

        Name: anonymous
        Password: your_e-mail_address
        ftp> cd pub/chemistry
        ftp> ls          (to get the listing of all files which are there)
        ftp> cd instructions
        ftp> get help
        ftp> quit

Here is a list of popular ftp commands:

   set text mode (for text files only) 
   set binary mode (for all binary files, including compressed or
   archive files) 
   change directory 
   get a file from the remote machine to your current directory (no
   wildcards allowed in the name) 
   toggles the use of wildcard characters in filenames 
   list commands of ftp 
   list files in the current directory 
   get all files fitting the pattern (wildcards allowed) 
   toggles asking "yes/no" for each file in mget command 
   tells in which directory you are now 
quit, bye
   end the ftp session 

For example, to get a file with messages posted between June 20 and 29
of 1992 you would type:

       Name: anonymous
       Password: your_e-mail_address
       ftp> cd pub/chemistry
       ftp> cd archived-messages/1992/06   (all files for June 92 reside there)
       ftp> ascii                        (messages are text files)
       ftp> glob                   (not to be asked for each file, but if it)
                                   tells you "Globbing off" type "glob" again)
       ftp> mget 2*                (will get 20, 21, ... 29)
       ftp> quit                   (bye, bye... ftp)

8. Uploading materials to CCL Archives

Uploading materials to CCL archives is VERY MUCH ENCOURAGED. Please share
your software, data, papers. slides, utilities, write-ups, educational
materials, auxilliary materials, text utilities, images, etc.
Please share your stuff and preserve it for posterity. Having it on CCL
ensures that it will be seen by fellow computational chemists.
Before materials are placed on the CCL Web site, they need to be
annotated and described. To aid you with this task please follow
the instructions on the Contributing Materials page at:
You are encouraged to use the Web Upload Interface at:
that will ensure that your submission is in proper format and
contains needed annotations and documentation.

You can also use FTP to uplad your meterials, but please notify us
by e-mail at ccl(at) when you are done.
At some point we will be forced to close the FTP upload options
since it is under constant attack by the Internet-Evil-Doers.
When using FTP place your contribution in incoming directory as:

Name: anonymous
Password: your_e-mail_address
ftp> binary             (it is safer to use it always, even for text files)
ftp> cd incoming
ftp> mkdir somedir      (make directory, so your stuff stays together)
ftp> cd somedir
ftp> put
ftp> put myfile.txt     (please, attach some description to the file)
ftp> quit

Then, please send e-mail to ccl(-at-), so the contribution can be
moved to a proper place in the archives. If you do not have access to
ftp, you may also send the file as an attachments to ccl(-at-)
with information what it is. Please remember to attach information
(README files), since they are a necessary condition for software/materials
to be used and found in the archives.

9. Searching CCL Archives.
While in the past CCL Archives could be searched, the search of the
whole CCL archive is currently disabled. This is a CPU and I/O intensive task
and current CCL server is too weak to handle this load.
Recently (Dec. 2005) the text search of past CCL Messages was enabled at:

It is password protected so the robots do not start scores of
searches to harvest email address. 
    Login name:   ccl
    Password:     search
Past messages constitute only about 10% of the holdings of CCL archives,
but a separate server would be needed for full search. This will only
happen if the subscribers of CCL support the list by using CCL services:

10. CCL On The World Wide Web

CCL has a World Wide Web home page located at URL
The navigation bars will guide you through the archives.

11. Disclaimers

The list is provided "as is" to computational chemistry researchers.
It is provided with the intention of helping computational chemists.
When posting to CCL or depositing files to CCL archives you agree
that the content represents your personal opinion and does not
violate laws of United States of America where the list is 
currently operated. In no event will Computational Chemistry List, Ltd.
its employees and affiliates, or the list administrators be liable
for the opinions or materials posted. Computational Chemistry List, Ltd.
is not reviewing materials submitted to this list and cannot stop their
distribution. The software, data, articles,  and messages distributed
by the Computational Chemistry List come without any warranty.
If you decide to use them, you do so at your own risk.

12. List Administrators

Jan K. Labanowski, Ph.D.,
Computational Chemistry List, Ltd
Columbus, OH 43221
E-mail: ccl(-at-)

Modified: Mon Nov 7 03:51:25 2005 GMT
Page accessed 117342 times since Sat Apr 17 13:05:32 1999 GMT