From owner-chemistry@ccl.net Sun Jan 25 04:15:02 2009 From: "Tamar Ansbacher tamar.ansbacher#,#mail.huji.ac.il" To: CCL Subject: CCL:G: 'charge' calculation in Gaussian Message-Id: <-38503-090125025243-10852-M0KgdXBH0T/j9ySe9/dzzA[A]server.ccl.net> X-Original-From: Tamar Ansbacher Content-Type: multipart/alternative; boundary=000e0cd487725a245e04614978e3 Date: Sun, 25 Jan 2009 09:21:26 +0200 MIME-Version: 1.0 Sent to CCL by: Tamar Ansbacher [tamar.ansbacher:+:mail.huji.ac.il] --000e0cd487725a245e04614978e3 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Dear Daniel Thank you for the reply I think I did not stress that I'm using the keyword "charge" and I'm running a single point calculation using external charges. and again- I can not figure out how to sum up the energy terms Tamar On Sat, Jan 24, 2009 at 12:44 AM, Daniel - danielkimia2004_+_yahoo.com < owner-chemistry%x%ccl.net> wrote: > Dear Tamar, > > In gaussian output you can find: > Sum of electronic and ZPE --> it's mean Eo = E elec + ZPE > Sum of electronic and thermal energies --> E = Eo + E vibration + E > rotation + E translation > Sum of electronic and thermal entalpies --> H > Sum of electronic and thermal free energies --> G > > and if you read SCF value (HF= - ...), may be it's only electronic energy > for your molecules > > Maybe it can be help you. > > Daniel > > ------------------------------ > *From:* Tamar Ansbacher tamar.ansbacher-x-mail.huji.ac.il ccl.net> > *To:* "-, Daniel - " > *Sent:* Thursday, January 22, 2009 8:15:20 > *Subject:* CCL:G: 'charge' calculation in Gaussian > > Dear All. > I'm running a single point charge calculation in Gaussian > I wonder how to get the total energy. > I see the usual SCF value,(HF=-...) beside that I see > a Self energy of the charges term and > an MM energy of the charges term and > a Nuclear-Charge attraction term > Does the HF value include these terms? > I reduced those from the HF value- and Im not getting the SCF value with no > charge contributions (like running a simple > SCF job) > Any help would be appreciated > Tamar > > > ------------------------------ > New Email names for you! > > Get the Email name you've always wanted on the new ..ymail and > ..rocketmail. > Hurry before someone else does! > --000e0cd487725a245e04614978e3 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
Dear Daniel
Thank you for the reply
I think I did no= t stress that I'm using the keyword "charge"
and I'm = running a single point calculation using  external charges.
and aga= in- I can not figure out how to sum up the energy terms
Tamar



On Sat, Jan 24, 2009 at 12:= 44 AM, Daniel - danielkimia2004_+_yahoo.com <owner-ch= emistry%x%ccl.net> wrote:
De= ar Tamar,

In gaussian output you can find:
Sum of electronic and ZPE &nbs= p;  --> it's mean     Eo =3D E elec + ZPE
Sum= of electronic and thermal energies --> E =3D Eo + E vibration + E rotat= ion + E translation
Sum of electronic and thermal entalpies --> H
Sum of electronic and thermal free energies --> G

and if you= read SCF value (HF=3D - ...), may be it's only electronic energy for y= our molecules

Maybe it can be help you.
 
Daniel

From: Tamar Ansbacher tam= ar.ansbacher-x-mail.huji.ac.il <owner-chemistry..ccl.net>
To: "-, Daniel - " <danielkimia2004..yahoo.com>
Sent: Thursday, January 22= , 2009 8:15:20
Subject:= CCL:G: 'charge' calculation in Gaussian

Dear All. I'm running a single point charge calculation in Gaussian
I wonder how to get  the total energy.
I see the usual SCF value,(HF=3D-...) beside that I see
  a Self energy of the charges term  and
an MM   energy of the charges term and
a Nuclear-Charge attraction term
Does the HF value include these terms?
I reduced those from the HF value- and Im not getting the SCF value with no= charge contributions (like running a simple
SCF job)
Any help would be appreciated
Tamar


New Email names for you!
Get the Email name you've always wanted on the new ..ymail and ..rocket= mail.
Hurry before someone else does!

--000e0cd487725a245e04614978e3-- From owner-chemistry@ccl.net Sun Jan 25 21:02:00 2009 From: "Guenter Grethe ggrethe=comcast.net" To: CCL Subject: CCL: Call for Applications - CINF-FIZ CHEMIE Scholarships Message-Id: <-38504-090125204735-20204-baChLHvtvLK/L7BS2f6aEw*o*server.ccl.net> X-Original-From: "Guenter Grethe" Date: Sun, 25 Jan 2009 20:47:31 -0500 Sent to CCL by: "Guenter Grethe" [ggrethe:comcast.net] Call for Applications 2009 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. Three scholarships valued at $1,000 each will be given out at the 238th ACS National Meeting in Washington, DC, August 16 20, 2009. Applicants have to be enrolled at a certified college or university. They have to present a poster during a poster session at the National Meeting. Abstracts for the posters have to be submitted electronically through OASYS before March 20, 2009. Please, go to http://oasys.acs.org/acs/238nm/cinf/papers/index.cgi and look for the CINF Scholarship" session. To enter your abstract, just follow the instructions. If you encounter any problems, please contact the Chair of the selection committee, Guenter Grethe at ggrethe*comcast.net. At the time you are submitting your short abstract, you have to inform the Chair that you are applying for a scholarship. Additionally, a 2,000-word long abstract describing the work to be presented has to be sent in electronic form to the Chair of the selection committee by June 15, 2009. 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 at the meeting. 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 the CINF-FIZ Chemie Berlin Academic Scientific Excellence at the poster session. 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