From owner-chemistry@ccl.net Tue May 29 11:12:00 2012 From: "Nguyen Minh Ly nguyenminhly2209*|*yahoo.com" To: CCL Subject: CCL: Save image in GaussView Message-Id: <-47003-120529111039-5864-JlOA4M4wJZnnt4F7XuOKdg===server.ccl.net> X-Original-From: "Nguyen Minh Ly" Date: Tue, 29 May 2012 11:10:36 -0400 Sent to CCL by: "Nguyen Minh Ly" [nguyenminhly2209()yahoo.com] Hi all, I have saved .chk file to show MOs of moleculas When I openned my .chk file, I updated one MO. But I don't know how to save the image if this MO. (I wanted to save this image so that I can copy it to Office Word 2007 Please help me ! Thanks From owner-chemistry@ccl.net Tue May 29 11:46:00 2012 From: "Naziah Jaufeerally naziah0512[]gmail.com" To: CCL Subject: CCL: Save image in GaussView Message-Id: <-47004-120529114059-10685-qFAeJuu0oV0CroGtBJXKvQ-$-server.ccl.net> X-Original-From: Naziah Jaufeerally Content-Type: multipart/alternative; boundary=20cf302d4c4ed37b7204c12ea83c Date: Tue, 29 May 2012 19:40:51 +0400 MIME-Version: 1.0 Sent to CCL by: Naziah Jaufeerally [naziah0512(-)gmail.com] --20cf302d4c4ed37b7204c12ea83c Content-Type: text/plain; charset=ISO-8859-1 Hi Nguyen Minh Ly, there is a camera-like icon in the tool bar, you need to use it to take a snapshot of the molecular orbital. Wish you all the best Naziah Jaufeerally MPhil/PhD student Computational Chemistry Group University of Mauritius --20cf302d4c4ed37b7204c12ea83c Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable

Hi Nguyen Minh Ly, there is a camera-lik= e icon in the tool bar, you need to use it to take a snapshot of the molecu= lar orbital.
=A0
Wish you all the best
=A0
Naziah Jaufeerally
MPhil/P= hD student
Computational Chemistry Group
University of Mauritius
--20cf302d4c4ed37b7204c12ea83c-- From owner-chemistry@ccl.net Tue May 29 12:21:01 2012 From: "Ulrike Salzner salzner[-]gmail.com" To: CCL Subject: CCL: Save image in GaussView Message-Id: <-47005-120529120147-27212-SBgfL4AAwvdLnfLZmnNIzQ!^!server.ccl.net> X-Original-From: Ulrike Salzner Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1 Date: Tue, 29 May 2012 19:01:30 +0300 MIME-Version: 1.0 Sent to CCL by: Ulrike Salzner [salzner[a]gmail.com] Hi Minh Ly, you have to plot the MO from the results ---> surfaces/contours menu item. Once it is done you can save the image by clicking on the camera in the task bar. Regards On Tue, May 29, 2012 at 6:10 PM, Nguyen Minh Ly nguyenminhly2209*|*yahoo.com wrote: > > Sent to CCL by: "Nguyen Minh Ly" [nguyenminhly2209()yahoo.com] > Hi all, I have saved .chk file to show MOs of moleculas When I openned my .chk > file, I updated one MO. But I don't know how to save the image if this MO. > (I wanted to save this image so that I can copy it to Office Word 2007 > Please help me ! > Thanks>      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> > -- Assoc. Prof. Ulrike Salzner Department of Chemistry Bilkent University 06800 Bilkent, Ankara From owner-chemistry@ccl.net Tue May 29 12:56:00 2012 From: "Hao-Bo Guo guohaobo^gmail.com" To: CCL Subject: CCL:G: Save image in GaussView Message-Id: <-47006-120529122804-20246-1ohQo01JTmYhSHkHdbE9Zw|server.ccl.net> X-Original-From: Hao-Bo Guo Content-Type: multipart/alternative; boundary=20cf3079bdda3cc00104c12f51e6 Date: Tue, 29 May 2012 12:27:57 -0400 MIME-Version: 1.0 Sent to CCL by: Hao-Bo Guo [guohaobo*_*gmail.com] --20cf3079bdda3cc00104c12f51e6 Content-Type: text/plain; charset=ISO-8859-1 You can use the cube format, which can be converted from the checkpoint files with both formchk and cubegen utilities of Gaussian. These cube files can be nicely visualized using other software including vmd. On Tue, May 29, 2012 at 11:10 AM, Nguyen Minh Ly nguyenminhly2209*|* yahoo.com wrote: > > Sent to CCL by: "Nguyen Minh Ly" [nguyenminhly2209()yahoo.com] > Hi all, I have saved .chk file to show MOs of moleculas When I openned my > .chk > file, I updated one MO. But I don't know how to save the image if this MO. > (I wanted to save this image so that I can copy it to Office Word 2007 > Please help me ! > Thanks> > > --20cf3079bdda3cc00104c12f51e6 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable You can use the cube format, which can be converted from the checkpoint fil= es with both formchk and cubegen utilities of Gaussian. These cube files ca= n be nicely visualized using other software including vmd.

On Tue, May 29, 2012 at 11:10 AM, Nguyen Minh Ly nguyenminhly2209*|*yahoo.com <owner-chemistry]*[ccl.net>= wrote:

Sent to CCL by: "Nguyen Minh Ly" [nguyenminhly2209()yahoo.com]
Hi all, I have saved .chk file to show MOs of moleculas When I openned my .= chk
file, I updated one MO. But I don't know how to save the image if this = MO.
(I wanted to save this image so that I can copy it to Office Word 2007
Please help me !
Thanks



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--20cf3079bdda3cc00104c12f51e6-- From owner-chemistry@ccl.net Tue May 29 17:39:01 2012 From: "Puneet Gupta puneetg.iitk-.-gmail.com" To: CCL Subject: CCL: problem with COSMO model in ORCA-2.9 Message-Id: <-47007-120529164816-17608-bi6kzTj9cLRdb47oYRBG3w-.-server.ccl.net> X-Original-From: Puneet Gupta Content-Type: multipart/alternative; boundary=e89a8ff249d3cfba6704c132f332 Date: Tue, 29 May 2012 22:48:09 +0200 MIME-Version: 1.0 Sent to CCL by: Puneet Gupta [puneetg.iitk-.-gmail.com] --e89a8ff249d3cfba6704c132f332 Content-Type: text/plain; charset=ISO-8859-1 Dear All, I am using ORCA-2.9 to calculate single point energies of the molecules. Normally I don't get any problem in running COSMO solvent model in ORCA2.9 but for one of the molecules I am getting error. Please see below- COSMO problem: a1mat not positive definite in consts.f Could someone please help me to resolve this problem. Thanks. regards, Puneet --e89a8ff249d3cfba6704c132f332 Content-Type: text/html; charset=ISO-8859-1 Dear All,

I am using ORCA-2.9 to calculate single point energies of the molecules. Normally I don't get any problem in running COSMO solvent model in ORCA2.9 but for one of the molecules I am getting error. Please see below-

COSMO problem: a1mat not positive definite in consts.f

Could someone please help me to resolve this problem.

Thanks.

regards,
Puneet
--e89a8ff249d3cfba6704c132f332--