From owner-chemistry@ccl.net Thu Feb 19 09:17:00 2015 From: "Hemlata Agarwala cclhemlata++gmail.com" To: CCL Subject: CCL:G: problems visualising the output files Message-Id: <-51048-150219091332-28906-asPbM5nngXjsS4BM1QjWLQ|a|server.ccl.net> X-Original-From: Hemlata Agarwala Content-Type: multipart/alternative; boundary=001a11c1f9462b0825050f718aac Date: Thu, 19 Feb 2015 15:13:27 +0100 MIME-Version: 1.0 Sent to CCL by: Hemlata Agarwala [cclhemlata{:}gmail.com] --001a11c1f9462b0825050f718aac Content-Type: text/plain; charset=UTF-8 Hi everyone I have run the optimization of a metal complex in Gaussian 09. Now when I open my output file in Chemcraft software, on the top-left corner it shows "Optimization (can't read properly)". I cannot understand why it shows that. Moreover when I open the file in Chemissian software, divide the molecule into fragments and then analyze the molecular orbital composiitons from the fragments, they do not match with the graphical representation of the molecular orbital obtained from Chemcraft. For example: If I divide my molecule into fragments A, B, C and see to the contribution of these fragments to the HOMO of the molecule I find that A contributes 91%, B 8%, and C 1%. But when I plot the HOMO I find the orbital lobes mainly on B instead of A. I am unable to figure out why this is happening. It would be of great help if anyone could suggest me and help me fix this problem. Thanks in advance Regards Hemlata --001a11c1f9462b0825050f718aac Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Hi everyone

I have run the optimization= of a metal complex in Gaussian 09. Now when I open my output file in Chemc= raft software, on the top-left corner it shows "Optimization (can'= t read properly)". I cannot understand why it shows that.
Moreover when I open the file in Chemissian software, divide t= he molecule into fragments and then analyze the molecular orbital composiit= ons from the fragments, they do not match with the graphical representation= of the molecular orbital obtained from Chemcraft. For example:
<= br>
If I divide my molecule into fragments A, B, C and see to the= contribution of these fragments to the HOMO of the molecule I find that A = contributes 91%, B 8%, and C 1%. But when I plot the HOMO I find the orbita= l lobes mainly on B instead of A.

I am unable to f= igure out why this is happening. It would be of great help if anyone could = suggest me and help me fix this problem.

Thanks in= advance

Regards
Hemlata
--001a11c1f9462b0825050f718aac-- From owner-chemistry@ccl.net Thu Feb 19 13:56:01 2015 From: "Vlad vvv900],[nci.org.au" To: CCL Subject: CCL:G: Gaussian Frequency Visualizer Message-Id: <-51049-150218184655-13488-91hvcVxES2j2P6rxArT8WA]*[server.ccl.net> X-Original-From: Vlad Content-Type: multipart/alternative; boundary="------------040009030800080703060602" Date: Thu, 19 Feb 2015 10:46:46 +1100 MIME-Version: 1.0 Sent to CCL by: Vlad [vvv900|a|nci.org.au] This is a multi-part message in MIME format. --------------040009030800080703060602 Content-Type: text/plain; charset=utf-8; format=flowed Content-Transfer-Encoding: 7bit Hi Mahmoud, Jamberoo can do a job. Regards, Vlad On 19/02/15 06:50, Mahmoud MIRZAEI mahzaei_._gmail.com wrote: > Dear CCL Members, > > Hope all are fine, > > Would you please help me to find a newer version for "Gaussian > Frequency Visualizer"? > > The old version is available here > http://www.ccl.net/cca/software/Python/Gaussian_Frequency_Visualizer/ > > But it does not go well!!! > > Thanks, > Mahmoud --------------040009030800080703060602 Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: 7bit Hi Mahmoud,

Jamberoo can do a job.

Regards,
Vlad

On 19/02/15 06:50, Mahmoud MIRZAEI mahzaei_._gmail.com wrote:
Dear CCL Members,

Hope all are fine,

Would you please help me to find a newer version for "Gaussian Frequency Visualizer"?

The old version is available here
http://www.ccl.net/cca/software/Python/Gaussian_Frequency_Visualizer/

But it does not go well!!!

Thanks,
Mahmoud

--------------040009030800080703060602-- From owner-chemistry@ccl.net Thu Feb 19 17:22:01 2015 From: "John Keller jwkeller+*+alaska.edu" To: CCL Subject: CCL:G: Gaussian Frequency Visualizer Message-Id: <-51050-150219164908-8728-MusxCT+M0EJY1lqAFhqaWA:_:server.ccl.net> X-Original-From: John Keller Content-Type: multipart/alternative; boundary=e89a8ffbaa4f7f2fef050f77e7f9 Date: Thu, 19 Feb 2015 12:49:02 -0900 MIME-Version: 1.0 Sent to CCL by: John Keller [jwkeller]-[alaska.edu] --e89a8ffbaa4f7f2fef050f77e7f9 Content-Type: text/plain; charset=UTF-8 Hi all, Jmol is free. Load the .log file from a Gaussian freq job, and it will animate the vibrations and draw spectrum. WebMO is free. Ditto. It will animate vibrations and create IR or UV spectra. John Keller On Wed, Feb 18, 2015 at 2:46 PM, Vlad vvv900],[nci.org.au < owner-chemistry**ccl.net> wrote: > Hi Mahmoud, > > Jamberoo > can do a job. > > Regards, > Vlad > > On 19/02/15 06:50, Mahmoud MIRZAEI mahzaei_._gmail.com wrote: > > Dear CCL Members, > > Hope all are fine, > > Would you please help me to find a newer version for "Gaussian Frequency > Visualizer"? > > The old version is available here > http://www.ccl.net/cca/software/Python/Gaussian_Frequency_Visualizer/ > > But it does not go well!!! > > Thanks, > Mahmoud > > > --e89a8ffbaa4f7f2fef050f77e7f9 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Hi all,
Jmol is free. Load the .log file from a Gaussi= an freq job, and it will animate the vibrations and draw spectrum.=C2=A0
WebMO is free. Ditto. It will animate vibrations and create IR or U= V spectra.
John Keller


On Wed, Feb 18, 2015 at 2:46 PM, = Vlad vvv900],[nci.org.au <owner-ch= emistry**ccl.net> wrote:
=20 =20 =20

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