Dear Coleman,

=A0The absolute hardness of chemical = species can be calculated simply by calculating HOMO-LUMO energy gap as sta= ted by Parr and Pearson. You may find a lot of literature for this purpose.= The calculation of HOMO-LUMO energy gap can be easily done with the help o= f Gaussian.=A0

On Thu, Mar 31, 2011 at 8:57 AM, William F. = Coleman wcoleman:+:wellesley.edu <owner-chemistry= %a%ccl.net> wrote:

"CCL Subscribers" <chemistry%a%ccl.net> writes:

De= ar all

= =A0=A0=A0=A0

= =A0=A0=A0=A0I need some information on the molecular absolute hardness in m= y study, but I don't know how to calculate it and which data I =A0need = to compute in gaussion 09. Therefore, I need a detail computational process= , formulas or examples on gaining the molecular absolute hardness.

= =A0=A0=A0Any help will be appreciated, I am looking forward to your timely = reply

= =A0=A0=A0Sincerely yours

As defined by Pearson, absolute hardness is 1/2 the = difference between the ionization energy and electron affinity of a substan= ce, with the energy of the highest occupied molecular orbital being the neg= ative of the ionization energy, and the energy of the lowest unoccupied mol= ecular orbital being the negative of the electron affinity. =A0So, the abso= lute hardness is half the difference between the HOMO and LUMO orbitals, us= ually expressed in eV.

Hope this helps,

Flick

_______________

William F. Coleman

Professor of Chemistry

Wellesley College

Wellesley MA 02481

www.wellesley.edu/Chemistry/colemanw.html

http://www.flicksstuff.com/photos/pictures.html new galleries 12/23/2010

******= ***************************************************************************= *****************************************
Kshatresh Dutta Dubey
Senio= r Research Fellow (SRF)
Biophysics Unit,
Department of Physics
DDU Gorakhpur University

--0016363b879cb7c6d3049fc6ff86-- From owner-chemistry@ccl.net Thu Mar 31 19:45:00 2011 From: "Vlad vvv900]![anusf.anu.edu.au" To: CCL Subject: CCL: 3D chemical coordinates to 2D image Message-Id: <-44262-110331194402-10879-H4GfxyatwKBbp35/necG+g-#-server.ccl.net> X-Original-From: Vlad Content-transfer-encoding: 7BIT Content-type: text/html; CHARSET=US-ASCII Date: Fri, 01 Apr 2011 10:43:47 +1100 MIME-version: 1.0 Sent to CCL by: Vlad [vvv900[A]anusf.anu.edu.au] Hi Donald,

I suggest you to try Jamberoo.

You have several options in Jamberoo.

1) You can create the jpeg or png image of your molecular scene.

2) For the high quality graphics you can create input file for the PovRay.

3) Finally, you can create a file in the VRML format and use it for creation of the 3D PDF documents.

Regards,
Vlad

>> From: Donald James Keidel dkeidel() emolecules.com
>> <owner-chemistry() ccl.net>
> To: "Halim, Sobia Ahsan " <sobia_halim() yahoo.com> Sent: Wed, March
> 30, 2011 8:59:40 PM Subject: CCL: 3D chemical coordinates to 2D
> image
>
>
> Sent to CCL by: "Donald James Keidel" [dkeidel+*+emolecules.com] Hi,
>
> I am looking for an open source software or API that will allow me
> to convert 3D structures to 2D images (gif, png, jpg, etc.). I know
> I can use Marvin molconvert, but I am looking for an open source
> equivalent and could not find one searching the web. Any suggestion
> are welcome and much appreciated.
>
> Thank you
>
> Donhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt--0-1567105149-1301543530=:20702 From owner-chemistry@ccl.net Thu Mar 31 22:08:00 2011 From: "Guenter Grethe ggrethe[A]att.net" To: CCL Subject: CCL: Last reminder - abstract submission for CINF scholarships extended Message-Id: <-44263-110331214341-25040-URcHXv9sM5EJYwyJCPyRSw#server.ccl.net> X-Original-From: "Guenter Grethe" Date: Thu, 31 Mar 2011 21:43:39 -0400 Sent to CCL by: "Guenter Grethe" [ggrethe(!)att.net] Please note: the deadline to submit short abstracts for the 2011 CINF scholarship awards has been extended to April 8, 2011 2011 CINF Scholarship for Scientific Excellence Sponsored by FIZ Chemie Berlin The scholarship program of the Division of Chemical Information (CINF) of the American Chemical Society (ACS) funded by FIZ Chemie Berlin is designed to reward graduate and postdoctoral students in chemical information and related sciences for scientific excellence and to foster their involvement in CINF. Up to three scholarships valued at $1,000 each will be presented at the 242th ACS National Meeting in Denver, CO, August 28 September 1, 2011. Applicants must be enrolled at a certified college or university, and they will present a poster during the Welcoming Reception of the division on Sunday evening at the National Meeting. Additionally, they will have the option to also show their poster at the Sci-Mix session on Monday night. Abstracts for the poster must be submitted electronically through PACS, the abstract submission system of ACS. To apply, please inform the Chair of the selection committee, Guenter Grethe at ggrethe||att.net, that you are applying for a scholarship. Submit your abstract to http://abstracts.acs.org using your ACS ID. If you do not have an ACS ID, follow the registration instructions and submit your abstract for CINF Scholarship for Scientific Excellence. The deadline for submitting an abstract to PACS is April 8, 2011. Additionally, please send a 2,000-word abstract describing the work to be presented in electronic form to the Chair of the selection committee by June30, 2010. Any questions related to applying for one of the scholarships should be directed to the same e-mail address. Winners will be chosen based on contents, presentation and relevance of the poster and they will be announced during the reception. The contents shall reflect upon the students work and describe research in the field of cheminformatics and related sciences. Winning posters will be marked Winner of FIZ Chemie-CINF Scholarship for Scientific Excellence at the poster session. Guenter Grethe