From owner-chemistry@ccl.net Wed Sep 18 07:34:00 2013 From: "Bijan Mondal mondal.bijan,+,gmail.com" To: CCL Subject: CCL:G: Problem in visualization of HOMO and LUMO orbitals using Gview Message-Id: <-49182-130918055958-7432-oj7Mg8XXulgAHnqT96mKKw]_[server.ccl.net> X-Original-From: Bijan Mondal Content-Type: multipart/alternative; boundary=001a11c2e22404321304e6a57f9c Date: Wed, 18 Sep 2013 15:29:41 +0530 MIME-Version: 1.0 Sent to CCL by: Bijan Mondal [mondal.bijan_._gmail.com] --001a11c2e22404321304e6a57f9c Content-Type: text/plain; charset=ISO-8859-1 Dear BSG, Please follow the link which will guide you visualizing gaussian results. http://www.gaussian.com/g_tech/gv5ref/results.htm For visualizing MOs you should perform population analysis either by pop=full or pop=regular, then format the .chk file using Gaussian Utility. Now you all set to visualize them in GaussView, however there are plenty visualizing software available, such as avogadro, chemcraft etc. Thanks, Bijan On Wed, Sep 18, 2013 at 2:31 AM, Basma Ghazal basmaghazal * ymail.com < owner-chemistry!A!ccl.net> wrote: > Hello, > I do optimization for metal complexes of halogenated phthalocyanine by > using (#b3lyb/6-31G (d) opt) method but I couldn't calculate frequency till > now due to my computer facilities [core i7-3840 QM cpu 2.8 GHz ,RAM (32), > 64 operating system]. > > Now, I tried to visualize HOMO and LUMO for the optimized metal complexes > using (.fchk) file, but I have an error termination in cubegen formation: > > Error termination via Lnk1e at Mon Sep 16 16:29:47 2013. > Cubegen Job Completed (PID = 1b38, status = 2057) > Cubegen Series Job Completed > > Could you kindly tell me how to increase the grid file? > And please could you suggest any tutorial or book to learn more about > this kinds of calculations. > Best Regards, > Basma > > **** > > *-----------------------------------* > *Basma S. Ghazal* > *MSc. Organic Chemistry* > *Therapeutical Chemistry Department > National Research Center, Egypt. > * > *E-mail :* *basmaghazal***ymail.com* > * basmaghazal***gmail.com* > > -- *"There are no such electron-deficient compounds,* * **only theory-deficient chemists." --* R.E. Rundle Bijan Mondal Research Scholar Mob: 7667156593 Department of Chemistry I.I.T Madras Chennai --001a11c2e22404321304e6a57f9c Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
Dear BSG,

Please fo= llow the link which will guide you visualizing gaussian results.

http://www.gauss= ian.com/g_tech/gv5ref/results.htm

For visualizing MOs you should perform population analysis either= by pop=3Dfull or pop=3Dregular, then format the .chk file using Gaussian U= tility.
Now you all set to visualize them in GaussView, however th= ere are plenty visualizing software available, such as avogadro, chemcraft = etc.

Thanks,
Bijan





On Wed, Sep 18, 2013 at 2:31 AM, Basma Ghazal basmaghazal * ymail.com <owner-chemistry!A!ccl.net= > wrote:
Hello,
=A0I do = optimization for metal complexes of halogenated phthalocyanine by using (#b= 3lyb/6-31G (d) opt) method but I couldn't calculate frequency till now = due to my computer facilities [core i7-3840 QM cpu 2.8 GHz ,RAM (32), 64 op= erating system].
=A0
Now, I tri= ed to visualize HOMO and LUMO for the optimized metal complexes using (.fchk) file, but I have an error termination in cub= egen formation:

Error termination via Lnk1e at Mon Sep 16 16:29= :47 2013.
Cubegen Job Completed (PID =3D 1b38, status =3D 2057)
Cubeg= en Series Job Completed
=A0
Could you kindly te= ll me how to increase the grid file?
=A0And please could you suggest any tutorial or book to learn more about th= is kinds of calculations.
=A0Best Regards,
Basma
=A0=
= =A0
=A0
-----------------------------------
Basma S. Ghazal
MSc. Organic Chemistry
Therapeutical Chemistry Department
National Research Center, Egypt.
=
E-mail : basmaghazal*ymail.com
=A0=A0=A0=A0=A0=A0=A0=A0=A0basmaghazal<= /font>*gmail.com




--
<= div>"There are n= o such electron-deficient compounds,=
=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0 =A0only theory-deficient c= hemists." -- R.E. Rundle
<= font color=3D"#000099"> =A0
Bijan Mondal
Resea= rch Scholar
Mob: 7667156593
Department of Chemistry
I.I.T Madra= s
Chennai
--001a11c2e22404321304e6a57f9c-- From owner-chemistry@ccl.net Wed Sep 18 08:09:00 2013 From: "Ambrish K Srivastava ambrishphysics- -gmail.com" To: CCL Subject: CCL: Benchmarking the G09 calculations Message-Id: <-49183-130918075910-14263-9ABQuv/af3w5XdvU09IQjw~~server.ccl.net> X-Original-From: "Ambrish K Srivastava" Date: Wed, 18 Sep 2013 07:59:09 -0400 Sent to CCL by: "Ambrish K Srivastava" [ambrishphysics : gmail.com] Dear all, I want to calculate some electronic parameters viz. IP , EA etc of inorganic molecular species for which corresponding experimental data are unavailable. Of course, I have experimental FTIR and Raman spectra of my species. To benchmark my calculations of electronic parameters, would it be good idea to match calculated IR and Raman spectra with corresponding experimental ones? Can the method giving better agreement between calculated and experimental wavenumbers be treated as more reliable for the calculation of electronic parameters? Any suggestions will be highly appreciated.. thanking you all in advance! Ambrish K. Srivastava CSIR JRF Department of Physics University of Lucknow