From owner-chemistry@ccl.net Fri Mar 6 08:48:00 2015 From: "may abdelghani may01dz[*]yahoo.fr" To: CCL Subject: CCL: ETS-NOCV bonding analysis Message-Id: <-51090-150306084552-31143-Aiu6IRbELAkuJ+RLU1Gbfw!^!server.ccl.net> X-Original-From: may abdelghani Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=iso-8859-1 Date: Fri, 6 Mar 2015 13:45:45 +0000 MIME-Version: 1.0 Sent to CCL by: may abdelghani [may01dz=yahoo.fr] Hello, I used ETS-NOCV methode to describe bonding in organomtallique molecule, and I got the folowing results : A. Total Orbital Interactions energy : -47.32 K cal/mol B. Orbital Interaction Energy Contributions from each NOCV pair (in kcal/mol) : 1 -59.28725 2 -0.74033 3 -0.74033 4 -0.26044 5 -0.26044 6 -0.35631 7 -0.35460 8 -16.02559 My question is : Why the somme of all Orbital Interaction Energy Contributions from each NOCV pair Greater than the total Orbital Interaction Energy (-47.32 K cal/mol), Presumably they equally From owner-chemistry@ccl.net Fri Mar 6 10:33:00 2015 From: "Jean-Pierre DJUKIC djukic**unistra.fr" To: CCL Subject: CCL: ETS-NOCV bonding analysis Message-Id: <-51091-150306103114-423-ScJ0j2iVZL5kIu83rqDaXw,,server.ccl.net> X-Original-From: Jean-Pierre DJUKIC Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=UTF-8; format=flowed Date: Fri, 06 Mar 2015 16:31:17 +0100 MIME-Version: 1.0 Sent to CCL by: Jean-Pierre DJUKIC [djukic : unistra.fr] Can you tell us more on your fragmentation pattern? is it an interaction between open-shell fragments ? or not ? where do you extract the total orbital interaction energy in question > from ? is it from a fragment analysis ? What platform do you use ? ADF ? other ? Le 06/03/2015 14:45, may abdelghani may01dz[*]yahoo.fr a écrit : > > Sent to CCL by: may abdelghani [may01dz=yahoo.fr] > Hello, > I used ETS-NOCV methode to describe bonding in organométallique molecule, and I got the folowing results : > > A. Total Orbital Interactions energy : -47.32 K cal/mol > > B. Orbital Interaction Energy Contributions from each NOCV pair (in kcal/mol) : > 1 -59.28725 > 2 -0.74033 > 3 -0.74033 > 4 -0.26044 > 5 -0.26044 > 6 -0.35631 > 7 -0.35460 > 8 -16.02559 > > My question is : > Why the somme of all « Orbital Interaction Energy Contributions from each NOCV pair «Greater than the « total Orbital Interaction Energy » (-47.32 K cal/mol), Presumably they equally> -- ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Dr Jean-Pierre DJUKIC (Đukić)(DR CNRS) ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ From owner-chemistry@ccl.net Fri Mar 6 11:54:01 2015 From: "Marc Raupach raupach^students.uni-marburg.de" To: CCL Subject: CCL: ETS-NOCV bonding analysis Message-Id: <-51092-150306105318-12798-LS5YaTn8HICpOQ/6h6zyNA,server.ccl.net> X-Original-From: Marc Raupach Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=windows-1252; format=flowed Date: Fri, 06 Mar 2015 16:53:03 +0100 MIME-Version: 1.0 Sent to CCL by: Marc Raupach [raupach_-_students.uni-marburg.de] Am 06.03.2015 um 14:45 schrieb may abdelghani may01dz[*]yahoo.fr: > Sent to CCL by: may abdelghani [may01dz=yahoo.fr] > Hello, > I used ETS-NOCV methode to describe bonding in organomtallique molecule, and I got the folowing results : > > A. Total Orbital Interactions energy : -47.32 K cal/mol > > B. Orbital Interaction Energy Contributions from each NOCV pair (in kcal/mol) : > 1 -59.28725 > 2 -0.74033 > 3 -0.74033 > 4 -0.26044 > 5 -0.26044 > 6 -0.35631 > 7 -0.35460 > 8 -16.02559 > > My question is : > Why the somme of all Orbital Interaction Energy Contributions from each NOCV pair Greater than the total Orbital Interaction Energy (-47.32 K cal/mol), Presumably they equally Hi, I assume you are using ADF, but which version? And could you please give more information about your fragments and ETS-NOCV calculations. For example, are the fragments open-shell; do you use fragoccupations, is your ETS-NOCV calculation spin-polarised, do you use ETSLOWDIN or ETSLOWDIN-Unrestricted? If you use the unrestricted one, do you show the sum of alpha and beta contribution to the orbital interaction energy? Do not present your structural data! Greetings, Marc Raupach> > From owner-chemistry@ccl.net Fri Mar 6 13:56:01 2015 From: "may abdelghani may01dz\a/yahoo.fr" To: CCL Subject: CCL: Re : CCL: ETS-NOCV bonding analysis Message-Id: <-51093-150306135507-30782-2BfhjfAtIk0rhyuld+gRaQ*o*server.ccl.net> X-Original-From: may abdelghani Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=utf-8 Date: Fri, 6 Mar 2015 18:55:00 +0000 MIME-Version: 1.0 Sent to CCL by: may abdelghani [may01dz(0)yahoo.fr] Hi, 0. the fragment is Mn(CO)5 1.yes it is between open-shell fragments, 2.the total orbital interaction energy obtained from fragment analysis(EDA), 3. I use ADF code -------------------------------------------- En date de : Ven 6.3.15, Jean-Pierre DJUKIC djukic**unistra.fr a écrit : Objet: CCL: ETS-NOCV bonding analysis À: "Abdelghani, May " Date: Vendredi 6 mars 2015, 16h31 Sent to CCL by: Jean-Pierre DJUKIC [djukic : unistra.fr] Can you tell us more on your fragmentation pattern? is it an interaction between open-shell fragments ? or not ? where do you extract the total orbital interaction energy in question > from ? is it from a fragment analysis ? What platform do you use ? ADF ? other ? Le 06/03/2015 14:45, may abdelghani may01dz[*]yahoo.fr a écrit : > > Sent to CCL by: may abdelghani [may01dz=yahoo.fr] > Hello, > I used ETS-NOCV  methode to describe bonding  in organométallique molecule, and I got the folowing results : > > A. Total Orbital Interactions energy : -47.32 K cal/mol > > B. Orbital Interaction Energy Contributions from each NOCV pair (in kcal/mol) : > 1 -59.28725 >   2  -0.74033 >   3  -0.74033 >   4  -0.26044 >   5  -0.26044 >   6  -0.35631 >   7  -0.35460 > 8 -16.02559 > > My question is : > Why the somme of all « Orbital Interaction Energy Contributions from each NOCV pair «Greater than the « total Orbital Interaction Energy » (-47.32 K cal/mol), Presumably they equally> -- ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Dr Jean-Pierre DJUKIC (Đukić)(DR CNRS) ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++                     From owner-chemistry@ccl.net Fri Mar 6 14:54:01 2015 From: "Guenter Grethe ggrethe+/-att.net" To: CCL Subject: CCL: 2015 CINF-RSC scholarships at ACS Boston Message-Id: <-51094-150306144435-18688-IGv/jyO1Umf6iAyun5RAnQ-#-server.ccl.net> X-Original-From: "Guenter Grethe" Date: Fri, 6 Mar 2015 14:44:34 -0500 Sent to CCL by: "Guenter Grethe" [ggrethe###att.net] Just a friendly reminder that the abstract submission deadline to apply for the CINF-RSC scholarships is March 29, 2015. If you have any questions please contact me. 2015 CINF Scholarship for Scientific Excellence Sponsored by the Royal Society of Chemistry The scholarship program of the Division of Chemical Information (CINF) of the American Chemical Society (ACS) funded by the Royal Society of Chemistry (RSC) is designed to reward 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 250th ACS National Meeting in Boston, MA, August 16 August 20, 2015. Student applicants must be enrolled at a certified college or university; postdoctoral fellows are also invited to apply. 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 MAPS, 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://maps.acs.org using your ACS ID. If you do not have an ACS ID, follow the registration instructions and submit your abstract in the CINF program for the session CINF Scholarships for Scientific Excellence: Student Poster Competition. MAPS is now open for abstract submission and will close on March 29, 2015. 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 June 20, 2015. 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. Guenter Grethe Dr. Guenter Grethe 352 Channing Way Alameda, CA 94502-7409 (510) 865-5152 (Home) (510) 333-7526 (Mobile) (510) 865-5152 (Fax) ggrethe]*[att.net From owner-chemistry@ccl.net Fri Mar 6 15:56:01 2015 From: "may abdelghani may01dz{:}yahoo.fr" To: CCL Subject: CCL: Re : CCL: ETS-NOCV bonding analysis Message-Id: <-51095-150306155508-23426-363K16slFY08/Y/ryawORQ++server.ccl.net> X-Original-From: may abdelghani Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=utf-8 Date: Fri, 6 Mar 2015 20:55:01 +0000 MIME-Version: 1.0 Sent to CCL by: may abdelghani [may01dz|a|yahoo.fr] Hello, As I used the keyword " ETSLOWDIN-UNRESTRICTED " instead of the keyword " ETSLOWDIN " , I got the following results: Alpha resolution 3. Orbital Interaction Energy Contributions from each NOCV pair - alpha(in kcal/mol) 1 -21.26992 Total sum [alpha]: -23.7619191961501 3. Orbital Interaction Energy Contributions from each NOCV pair - beta(in kcal/mol) 1 -21.26992 Total sum [beta]: -23.7619222032676 While " Total Orbital Interactions energy " took the following value: -47.32 kcal/mol, as the sum of Alpha and beta Contributions from each NOCV pair, Which means that the results are acceptable…as I think -------------------------------------------- En date de : Ven 6.3.15, Marc Raupach raupach^students.uni-marburg.de a écrit : Objet: CCL: ETS-NOCV bonding analysis À: "Abdelghani, May " Date: Vendredi 6 mars 2015, 16h53 Sent to CCL by: Marc Raupach [raupach_-_students.uni-marburg.de] Am 06.03.2015 um 14:45 schrieb may abdelghani may01dz[*]yahoo.fr: > Sent to CCL by: may abdelghani [may01dz=yahoo.fr] > Hello, > I used ETS-NOCV  methode to describe bonding  in organométallique molecule, and I got the folowing results : > > A. Total Orbital Interactions energy : -47.32 K cal/mol > > B. Orbital Interaction Energy Contributions from each NOCV pair (in kcal/mol) : > 1 -59.28725 >   2  -0.74033 >   3  -0.74033 >   4  -0.26044 >   5  -0.26044 >   6  -0.35631 >   7  -0.35460 > 8 -16.02559 > > My question is : > Why the somme of all « Orbital Interaction Energy Contributions from each NOCV pair «Greater than the « total Orbital Interaction Energy » (-47.32 K cal/mol), Presumably they equally Hi, I assume you are using ADF, but which version? And could you please give more information about your fragments and ETS-NOCV calculations. For example, are the fragments open-shell; do you use fragoccupations, is your ETS-NOCV calculation spin-polarised, do you use ETSLOWDIN or ETSLOWDIN-Unrestricted? If you use the unrestricted one, do you show the sum of alpha and beta contribution to the orbital interaction energy? Do not present your structural data! Greetings, Marc Raupach