From owner-chemistry@ccl.net Sun Dec 18 11:59:00 2011 From: "Lika S S stojanovicmljiljana##gmail.com" To: CCL Subject: CCL:G: Density cube files in Gaussian end exchange integrals Message-Id: <-46053-111218115739-6912-BgGu4dTB1h2Z7Kvo7xLZCQ(-)server.ccl.net> X-Original-From: "Lika S S" Date: Sun, 18 Dec 2011 11:57:37 -0500 Sent to CCL by: "Lika S S" [stojanovicmljiljana,+,gmail.com] Dear all, I would like to know if it is possible to make cube file of the density of the single molecular orbital in Gaussian (not just overall or alpha and beta spin density) and if it is possible, wuold you be so kind to tell me how to do that? And also, is it possible to print exchange integrals between individual MOs (not only overall exchange integral) in the output? I tried to find the answers, but I haven't succeeded. Thanks in advance, Greetings! From owner-chemistry@ccl.net Sun Dec 18 14:25:00 2011 From: "Wojciech Kolodziejczyk dziecial,,icnanotox.org" To: CCL Subject: CCL:G: Density cube files in Gaussian end exchange integrals Message-Id: <-46054-111218142254-30027-7eLbUZAueechymmo1cTGpA-*-server.ccl.net> X-Original-From: Wojciech Kolodziejczyk Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1 Date: Sun, 18 Dec 2011 20:22:46 +0100 MIME-Version: 1.0 Sent to CCL by: Wojciech Kolodziejczyk [dziecial#,#icnanotox.org] Hello Of course it is possible. Read instructions here http://www.gaussian.com/g_tech/g_ur/u_cubegen.htm MO=n helps you to get Molecular Orbital W. 2011/12/18 Lika S S stojanovicmljiljana##gmail.com : > > Sent to CCL by: "Lika S S" [stojanovicmljiljana,+,gmail.com] > Dear all, > > I would like to know if it is possible to make cube file of the density of the single molecular orbital in Gaussian (not just overall or alpha and beta spin density) and if it is possible, wuold you be so kind to tell me how to do that? > And also, is it possible to print exchange integrals between individual MOs (not only overall exchange integral) in the output? I tried to find the answers, but I haven't succeeded. > > Thanks in advance, > Greetings!>      http://www.ccl.net/cgi-bin/ccl/send_ccl_message>      http://www.ccl.net/cgi-bin/ccl/send_ccl_message>      http://www.ccl.net/chemistry/sub_unsub.shtml>      http://www.ccl.net/spammers.txt> > From owner-chemistry@ccl.net Sun Dec 18 18:24:00 2011 From: "Ljiljana stojanovicmljiljana~!~gmail.com" To: CCL Subject: CCL:G: Density cube files in Gaussian end exchange integrals Message-Id: <-46055-111218180051-14395-5EyOrwSab3Xz7iijV9k+mw||server.ccl.net> X-Original-From: Ljiljana Content-Type: multipart/alternative; boundary=0016e6de17f9acd78004b465cd8e Date: Mon, 19 Dec 2011 00:00:21 +0100 MIME-Version: 1.0 Sent to CCL by: Ljiljana [stojanovicmljiljana##gmail.com] --0016e6de17f9acd78004b465cd8e Content-Type: text/plain; charset=ISO-8859-1 Thanks, this helped. On Sun, Dec 18, 2011 at 8:22 PM, Wojciech Kolodziejczyk dziecial,, icnanotox.org wrote: > > Sent to CCL by: Wojciech Kolodziejczyk [dziecial#,#icnanotox.org] > Hello > Of course it is possible. > Read instructions here http://www.gaussian.com/g_tech/g_ur/u_cubegen.htm > MO=n helps you to get Molecular Orbital > > W. > > 2011/12/18 Lika S S stojanovicmljiljana##gmail.com ccl.net>: > > > > Sent to CCL by: "Lika S S" [stojanovicmljiljana,+,gmail.com] > > Dear all, > > > > I would like to know if it is possible to make cube file of the density > of the single molecular orbital in Gaussian (not just overall or alpha and > beta spin density) and if it is possible, wuold you be so kind to tell me > how to do that? > > And also, is it possible to print exchange integrals between individual > MOs (not only overall exchange integral) in the output? I tried to find the > answers, but I haven't succeeded. > > > > Thanks in advance, > > Greetings!> > > --0016e6de17f9acd78004b465cd8e Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Thanks, this helped.

On Sun, Dec 18, 2011= at 8:22 PM, Wojciech Kolodziejczyk dziecial,,icnanotox.org <owner-chemistry*ccl.net> wrote:

Sent to CCL by: Wojciech Kolodziejczyk [dziecial#,#icnanotox.org]
Hello
Of course it is possible.
Read instructions here http://www.gaussian.com/g_tech/g_ur/u_cubegen.h= tm
MO=3Dn helps you to get Molecular Orbital

W.

2011/12/18 Lika S S stojanovicmljiljana##gmail.com <owner-chemistry(a)ccl.net>:
>
> Sent to CCL by: "Lika S S" [stojanovicmljiljana,+,gmail.com]
> Dear all,
>
> I would like to know if it is possible to make cube file of the densit= y of the single molecular orbital in Gaussian (not just overall or alpha an= d beta spin density) and if it is possible, wuold you be so kind to tell me= how to do that?
> And also, is it possible to print exchange integrals between individua= l MOs (not only overall exchange integral) in the output? I tried to find t= he answers, but I haven't succeeded.
>
> Thanks in advance,
> Greetings!> =A0 =A0 =A0http://www.ccl.net/cgi-bin/ccl/send= _ccl_message> =A0 =A0 =A0http://www.ccl.net/cgi-bin/ccl/send_ccl_= message> =A0 =A0 =A0http://www.ccl.net/chemistry/sub_unsub.shtml= > =A0 =A0 =A0http://www.ccl.net/spammers.txt>
>



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