From owner-chemistry@ccl.net Sun Jul 4 02:28:01 2010 From: "ABHISHEK SHAHI shahi.abhishek1984]*[gmail.com" To: CCL Subject: CCL:G: AIM calculation Message-Id: <-42241-100703072733-19545-xBcofD9mlksDMLX78CYRxQ^^server.ccl.net> X-Original-From: ABHISHEK SHAHI Content-Type: multipart/alternative; boundary=000e0cd2e060fa911a048a79fc0d Date: Sat, 3 Jul 2010 16:57:26 +0530 MIME-Version: 1.0 Sent to CCL by: ABHISHEK SHAHI [shahi.abhishek1984]![gmail.com] --000e0cd2e060fa911a048a79fc0d Content-Type: text/plain; charset=ISO-8859-1 Dear All I am facing problem during AIM calculation on G03.Please suggest the proper way to solve this problem either here(G03) or in G09.Error massage is as follows; "Error termination via Lnk1e in C:\G03W\l609.exe at Sat Jul 03 16:44:02 2010. Job cpu time: 0 days 0 hours 57 minutes 29.0 seconds. File lengths (MBytes): RWF= 925 Int= 0 D2E= 0 Chk= 1 Scr= 1" thanks a lot .. -- With regards; ABHISHEK SHAHI --000e0cd2e060fa911a048a79fc0d Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dear All
=A0=A0 I am facing problem during AIM calculation on G03.Please= suggest the proper way to solve this problem either here(G03) or in G09.Er= ror massage is as follows;

"Error termination via Lnk1e in C:\G= 03W\l609.exe at Sat Jul 03 16:44:02 2010.
=A0Job cpu time:=A0 0 days=A0 0 hours 57 minutes 29.0 seconds.
=A0File l= engths (MBytes):=A0 RWF=3D=A0=A0=A0 925 Int=3D=A0=A0=A0=A0=A0 0 D2E=3D=A0= =A0=A0=A0=A0 0 Chk=3D=A0=A0=A0=A0=A0 1 Scr=3D=A0=A0=A0=A0=A0 1"
thanks a lot ..






--
With regar= ds;
=A0ABHISHEK SHAHI

--000e0cd2e060fa911a048a79fc0d-- From owner-chemistry@ccl.net Sun Jul 4 07:38:00 2010 From: "Sergio Emanuel Galembeck segalemb:-:usp.br" To: CCL Subject: CCL:G: AIM calculation Message-Id: <-42242-100704073509-18563-yGGP5e/bi0doIbpsrsHzoQ~~server.ccl.net> X-Original-From: Sergio Emanuel Galembeck Content-Disposition: inline Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; DelSp="Yes"; format="flowed" Date: Sun, 04 Jul 2010 08:34:59 -0300 MIME-Version: 1.0 Sent to CCL by: Sergio Emanuel Galembeck [segalemb(!)usp.br] Dear Abhishek, The AIM routines in Gxx is not maintained by Gaussian. A better option is AIMAll (aim.tkgristmill.com), an easy to use, fast, well maintained and free, at least for the calculation routines, because to use the graphics options it is necessary to obtain a paid license. Hope this help you, Sergio Citando "ABHISHEK SHAHI shahi.abhishek1984]*[gmail.com" : > Dear All > I am facing problem during AIM calculation on G03.Please suggest the > proper way to solve this problem either here(G03) or in G09.Error massage is > as follows; > > "Error termination via Lnk1e in C:\G03W\l609.exe at Sat Jul 03 16:44:02 > 2010. > Job cpu time: 0 days 0 hours 57 minutes 29.0 seconds. > File lengths (MBytes): RWF= 925 Int= 0 D2E= 0 Chk= 1 > Scr= 1" > > thanks a lot .. > > > > > > > -- > With regards; > ABHISHEK SHAHI > From owner-chemistry@ccl.net Sun Jul 4 11:31:01 2010 From: "errol lewars elewars^^trentu.ca" To: CCL Subject: CCL:G: Negative value of Fukui function Message-Id: <-42243-100704112451-24046-Va8hSlnRb3q68lcMh2n++Q(-)server.ccl.net> X-Original-From: errol lewars Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Sun, 04 Jul 2010 11:25:21 -0400 MIME-Version: 1.0 Sent to CCL by: errol lewars [elewars%%trentu.ca] 2010 July 04 From a soon-to-appear book I wrote: This, especially [162], which endorses the validity of negative Fukui functions, may be of some value to you. "To cite some newer work on Fukui functions: it was claimed that if one accepts negative values of the function (apparently previously shunned), one can understand reactions in which oxidation of an entire molecule leads to reduction of a part of it (removing electrons from alkynes can increase the electron density in the CC bond) [162]; .... AIM calculations were said to give the best results with condensed Fukui functions [164]." [162] J. Melin, P. W. Ayers, J V Ortiz, J. Phys. Chem. A, 2007, 111, 10017 [164] F. A. Bulat, E. Chamorro, P. Fuentealba, A. Toro-Labbé, J. Phys. Chem. A, 2004, 108, 342. E. Lewars == comp com group compchemgroup1*gmail.com wrote: > Sent to CCL by: "comp com group " [compchemgroup1{}gmail.com] > Dear Subscribers > I tried to calculate the Fukui function for organic molecule containing N and S-atoms using B3LYP/6-31G(d,p) method implemented in Gaussian 09. I used all population schemes, MPA, NPA, ChelpG, Hirshfeld and AIM, to calculate the Fukui function for Sulfur atoms but unfortunately, all these schemes give negative values. I wonder if there is a way to generate positive values. > Regards, > CCG1 > Don> > >