From owner-chemistry@ccl.net Mon Mar 17 06:43:01 2014 From: "Mehboob Alam mehboob.cu~~gmail.com" To: CCL Subject: CCL:G: Imaginary part of Second Hyperpolarizabilities Message-Id: <-49856-140317064003-8560-/jgHoIzzWk9UoKMjo01e8g=server.ccl.net> X-Original-From: Mehboob Alam Content-Type: multipart/alternative; boundary=bcaec50fdff3644ccc04f4cb0a86 Date: Mon, 17 Mar 2014 16:09:56 +0530 MIME-Version: 1.0 Sent to CCL by: Mehboob Alam [mehboob.cu%a%gmail.com] --bcaec50fdff3644ccc04f4cb0a86 Content-Type: text/plain; charset=ISO-8859-1 Hi Varun, As far as I know, Gaussian do not calculate the TPA cross-section or the imaginary part of second hyperpolarizability, although it can provide the components of second hyperpolarizability using the keyword Polar=Cubic, you can find the details in Gaussian User manual. Hope it will be helpful. Best of Luck, Md. Mehboob Alam Senior Research Fellow - CSIR-INDIA Department of Chemistry, University of Calcutta Kolkata - 700 009, India On Mon, Mar 17, 2014 at 12:30 AM, Varun Kundi chemvarun%%gmail.com < owner-chemistry ~ ccl.net> wrote: > > Sent to CCL by: "Varun Kundi" [chemvarun^^^gmail.com] > Dear All, > I am new in computational Chemistry. I started two photon absorption > studies. I want to calculate the Imaginary part of second > hyperpolariazability > and TPA Cross section. How can I do that by G09? Please send some > suggestions. > > Thank you.> > > --bcaec50fdff3644ccc04f4cb0a86 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
Hi Varun,

As far as I know, Ga= ussian do not calculate the TPA cross-section or the imaginary part of seco= nd hyperpolarizability, although it can provide the components of second hy= perpolarizability using the keyword Polar=3DCubic, you can find the details= in Gaussian User manual.
Hope it will be helpful.

Best of Luck,
Md. Mehboob Alam
Senior Research Fel= low - CSIR-INDIA
Department of Chemistry,
University of= Calcutta
Kolkata - 700 009, India


On Mon, Mar 17, 2014 at 12:30 AM, Varun = Kundi chemvarun%%gmail.com <owner-c= hemistry ~ ccl.net> wrote:

Sent to CCL by: "Varun =A0Kundi" [chemvarun^^^gmail.com]
Dear All,
=A0 I am new in computational Chemistry. I started two photon absorption studies. I want to calculate the Imaginary part of second hyperpolariazabil= ity
and TPA Cross section. How can I do that by G09? =A0Please send some
suggestions.

Thank you.



-=3D This is automatically added to each message by the mailing script =3D-=
E-mail to subscribers: CHEMISTRY ~ ccl.n= et or use:
=A0 =A0 =A0 http://www.ccl.net/cgi-bin/ccl/send_ccl_message

E-mail to administrators: CHEM= ISTRY-REQUEST ~ ccl.net or use
=A0 =A0 =A0 http://www.ccl.net/cgi-bin/ccl/send_ccl_message

Subscribe/Unsubscribe:
=A0 =A0 =A0 http://www.ccl.net/chemistry/sub_unsub.shtml

Before posting, check wait time at: http://www.ccl.net

Job: http://www.ccl.n= et/jobs
Conferences: http://server.ccl.net/chemistry/announcements/co= nferences/

Search Messages: http://www.ccl.net/chemistry/searchccl/index.shtml
=A0 =A0 =A0 h= ttp://www.ccl.net/spammers.txt

RTFI: http://www.ccl.net/chemistry/aboutccl/instructions/



--bcaec50fdff3644ccc04f4cb0a86-- From owner-chemistry@ccl.net Mon Mar 17 11:31:00 2014 From: "Varun chemvarun[#]gmail.com" To: CCL Subject: CCL:G: Imaginary part of Second Hyperpolarizabilities Message-Id: <-49857-140317102416-5988-6zhaOP6jbg/PL3KtBdsqUg%server.ccl.net> X-Original-From: Varun Content-Transfer-Encoding: 7bit Content-Type: multipart/alternative; boundary=Apple-Mail-B15A9D5E-D873-4EFB-A5EC-049C131C9896 Date: Mon, 17 Mar 2014 19:53:58 +0530 Mime-Version: 1.0 (1.0) Sent to CCL by: Varun [chemvarun=gmail.com] --Apple-Mail-B15A9D5E-D873-4EFB-A5EC-049C131C9896 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: quoted-printable Hello Alam Sir, In G09 user manual they have given Gamma keyword for second hyperpolarizab= iliry. But I am confused for imaginary part. Which software provide us TPA c= ross section nd imaginary part?? If i need to write code for it please sugge= st me some material for that. Please guide me.=20 > On 17-Mar-2014, at 4:09 pm, "Mehboob Alam mehboob.cu~~gmail.com" wrote: >=20 > Hi Varun, >=20 > As far as I know, Gaussian do not calculate the TPA cross-section or the i= maginary part of second hyperpolarizability, although it can provide the com= ponents of second hyperpolarizability using the keyword Polar=3DCubic, you c= an find the details in Gaussian User manual. > Hope it will be helpful. >=20 > Best of Luck, > Md. Mehboob Alam > Senior Research Fellow - CSIR-INDIA > Department of Chemistry, > University of Calcutta > Kolkata - 700 009, India >=20 >=20 >> On Mon, Mar 17, 2014 at 12:30 AM, Varun Kundi chemvarun%%gmail.com wrote: >>=20 >> Sent to CCL by: "Varun Kundi" [chemvarun^^^gmail.com] >> Dear All, >> I am new in computational Chemistry. I started two photon absorption >> studies. I want to calculate the Imaginary part of second hyperpolariazab= ility >> and TPA Cross section. How can I do that by G09? Please send some >> suggestions. >>=20 >> Thank you. >>=20 >>=20 >>=20 >> -=3D This is automatically added to each message by the mailing script =3D= -=20 >> E-mail to subscribers: CHEMISTRY{}ccl.n=3D et or use: >> =3DA0 =3DA0 =3DA0>>=20 >> E-mail to administrators: CHEM=3D ISTRY-REQUEST{}ccl.net or use >> =3DA0 =3DA0 =3DA0>>=20>> =3DA0 =3DA0 =3DA0>>=20>>=20 >> Job: http://www.ccl.n=3D et/jobs >> Conferences: http://server.ccl.net/chemistry/announcements/co=3D nference= s/ >>=20>> =3DA0 =3DA0 =3DA0 h=3D ttp://www.ccl.net/spammers.txt >>=20>=20 --Apple-Mail-B15A9D5E-D873-4EFB-A5EC-049C131C9896 Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: 7bit
Hello Alam Sir,
  In G09 user manual they have given Gamma keyword for second hyperpolarizabiliry. But I am confused for imaginary part. Which software provide us TPA cross section nd imaginary part?? If i need to write code for it please suggest me some material for that. Please guide me. 

On 17-Mar-2014, at 4:09 pm, "Mehboob Alam mehboob.cu~~gmail.com" <owner-chemistry^-^ccl.net> wrote:

Hi Varun,

As far as I know, Gaussian do not calculate the TPA cross-section or the imaginary part of second hyperpolarizability, although it can provide the components of second hyperpolarizability using the keyword Polar=Cubic, you can find the details in Gaussian User manual.
Hope it will be helpful.

Best of Luck,
Md. Mehboob Alam
Senior Research Fellow - CSIR-INDIA
Department of Chemistry,
University of Calcutta
Kolkata - 700 009, India


On Mon, Mar 17, 2014 at 12:30 AM, Varun Kundi chemvarun%%gmail.com <owner-chemistry{}ccl.net> wrote:

Sent to CCL by: "Varun  Kundi" [chemvarun^^^gmail.com]
Dear All,
  I am new in computational Chemistry. I started two photon absorption
studies. I want to calculate the Imaginary part of second hyperpolariazability
and TPA Cross section. How can I do that by G09?  Please send some
suggestions.

Thank you.



E-mail to subscribers: CHEMISTRY{}ccl.n= et or use:
=A0 =A0 =A0 http://www.ccl.net/cgi-bin/ccl/send_ccl_message

E-mail to administrators: CHEM= ISTRY-REQUEST{}ccl.net or use
=A0 =A0 =A0 http://www.ccl.net/cgi-bin/ccl/send_ccl_message

Subscribe/Unsubscribe:
=A0 =A0 =A0 http://www.ccl.net/chemistry/sub_unsub.shtml

Before posting, check wait time at: http://www.ccl.net

Job: http://www.ccl.n= et/jobs
Conferences: http://server.ccl.net/chemistry/announcements/co= nferences/

Search Messages: http://www.ccl.net/chemistry/searchccl/index.shtml
=A0 =A0 =A0 h= ttp://www.ccl.net/spammers.txt

RTFI: http://www.ccl.net/chemistry/aboutccl/instructions/



--Apple-Mail-B15A9D5E-D873-4EFB-A5EC-049C131C9896-- From owner-chemistry@ccl.net Mon Mar 17 15:42:00 2014 From: "Olasunkanmi Lukman Olawale walecomuk,yahoo.co.uk" To: CCL Subject: CCL:G: MO surfaces in G09W Message-Id: <-49858-140317154044-20589-5UfS8OGDz212o8si79JLbA*server.ccl.net> X-Original-From: Olasunkanmi Lukman Olawale Content-Type: multipart/alternative; boundary="-1132928367-1794818162-1395085238=:38796" Date: Mon, 17 Mar 2014 19:40:38 +0000 (GMT) MIME-Version: 1.0 Sent to CCL by: Olasunkanmi Lukman Olawale [walecomuk###yahoo.co.uk] ---1132928367-1794818162-1395085238=:38796 Content-Type: text/plain; charset=utf-8 Content-Transfer-Encoding: quoted-printable Dear cclers,=0AI am a new Gaussian user. I have modelled cresol (p-methylph= enol) with GaussView and carried out geometry optimization with G09W. I gen= erated .chk file and then tried to view the MO surfaces by going through Ed= it--->MOs... of GaussView menu, then Visualize tab --->update tab. A dialog= ue box came up with error message "The Cube Generator Failed." "Check the J= ob Log Window for further information"=0AExcerpts of information in the Job= Log Window are: Limit of 96 integers in list exceeded. Error termination v= ia Lnk 1e.=0APlease I need your suggestion on what to do.I wish you can als= o suggest reference materials that discuss troubleshooting errors in Gaussi= an calculations. =0AThank you all.=0A=0ALukman=0A ---1132928367-1794818162-1395085238=:38796 Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: quoted-printable
Dear cclers,
I am a new Gaussian user. I have modelled cresol (p= -methylphenol) with GaussView and carried out geometry optimization with G0= 9W. I generated .chk file and then tried to view the MO surfaces by going t= hrough Edit--->MOs... of GaussView menu, then Visualize tab --->updat= e tab. A dialogue box came up with error message "The Cube Generator Failed= ." "Check the Job Log Window for further information"
Excerpts of information in the Job Log Window are: Limit of 96 integers in list exceeded. Error = termination via Lnk 1e.
Please I need your suggestion on what to do.
I wish y= ou can also suggest reference materials that discuss troubleshooting errors= in Gaussian calculations.
Thank you all.

Lukman
---1132928367-1794818162-1395085238=:38796-- From owner-chemistry@ccl.net Mon Mar 17 17:32:00 2014 From: "=?ISO-8859-1?Q?R=F3bert_Kiss?= rkiss=mcule.com" To: CCL Subject: CCL: Mcule Research Accelerator Program - proposals are requested Message-Id: <-49859-140317172542-6348-afQhuHSP1nqocw2ugl7Fxw^server.ccl.net> X-Original-From: =?ISO-8859-1?Q?R=F3bert_Kiss?= Content-Type: multipart/alternative; boundary=90e6ba3fccc380baf304f4d40f0c Date: Mon, 17 Mar 2014 22:25:37 +0100 MIME-Version: 1.0 Sent to CCL by: =?ISO-8859-1?Q?R=F3bert_Kiss?= [rkiss]![mcule.com] --90e6ba3fccc380baf304f4d40f0c Content-Type: text/plain; charset=ISO-8859-1 Hello CCL subscribers, Are you looking for novel inhibitors for your target? Do you have a drug discovery project in mind? Send us a quick project proposal (max. 1 full page) and we will give you resources to identify new hits for your target. Selected projects will be awarded with Mcule resources (large-scale docking, diversity selection, FTrees Visual Similarities, ChemAxon properties and more) plus we will provide you assistance if needed. Project plans including experimental validation are favored over fully theoretical proposals. Important: only users from academic / non-profit organizations can apply Send us your project proposal to info**mcule.com (subject: Application to Research Accelerator Program) For more information: Check our blog post ( http://blog.mcule.com/2014/03/mcule-research-accelerator-program.html) and the official webpage of the program ( https://mcule.com/research-accelerator-program/) -- Robert Kiss CSO mcule.com Email: rkiss**mcule.com LinkedIn: hu.linkedin.com/pub/robert-kiss/36/975/748/ Phone (US): +1-650-200-9254 Phone (EU): +36-30-5225614 --90e6ba3fccc380baf304f4d40f0c Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
Hello CCL subscribers,

Are y= ou looking for novel inhibitors for your target? Do you have a drug discove= ry project in mind? Send us a quick project proposal (max. 1 full page) and= we will give you resources to identify new hits for your target.

Selected projects will be awarded with Mcule reso= urces (large-scale docking, diversity selection, FTrees Visual Similarities= , ChemAxon properties and more) plus we will provide you assistance if need= ed. Project plans including experimental validation are favored over fully = theoretical proposals.

Important: only users from academic / non-profit organi= zations can apply

Send us your project proposal to= info**mcule.com (subject: Application= to Research Accelerator Program)

For more information:
Check our blog post (http://blog.mcule.com/2014/03/mcule-research-accelerator-program.html<= /a>) and the official webpage of the program (https://mcule.com/research-accelerator-progr= am/)


--

Robert Kiss
CS= O
mcule.com
Email:= rkiss**mcule.comLinkedIn:=A0hu.linkedin.com/pub/robert-kiss/36/975/748/
Phone (US): +1-650-200-9254
Phone (EU): +36-30-5225614
--90e6ba3fccc380baf304f4d40f0c-- From owner-chemistry@ccl.net Mon Mar 17 19:53:00 2014 From: "=?ISO-8859-15?Q?Bj=F6rn_Sommer?= bjoern|*|CELLmicrocosmos.org" To: CCL Subject: CCL: CELLmicrocosmos 2.2.2_1 MembraneEditor Minor Release Message-Id: <-49860-140317142805-23636-HkmEub7IhojocbVikFbplg\a/server.ccl.net> X-Original-From: =?ISO-8859-15?Q?Bj=F6rn_Sommer?= Content-transfer-encoding: 8BIT Content-type: text/plain; charset=ISO-8859-15; format=flowed Date: Mon, 17 Mar 2014 19:27:57 +0100 MIME-version: 1.0 Sent to CCL by: =?ISO-8859-15?Q?Bj=F6rn_Sommer?= [bjoern!A!CELLmicrocosmos.org] Dear Colleagues, the next minor release is out now: ** CELLmicrocosmos 2.2.2_1 MembraneEditor Minor Release ** *Molecule Alignment and Performance Update, Bugfixes (17.03.2014)* Shortly, here the number of improvements and bug fixes: - All users of Linux distributions usind IcedTea for Java WebStart will be happy: the actual release was pre-compiled with Java 6 and it is not required anymore to install some alternative packages. - The direct APL*|*Voro integration did not work on all systems correctly, this problem is fixed now. - The lipid/protein alignment mode was extended. First, the area can be defined in which molecular structures around the molecule to align are shown. Second, the alignment can be manually changed by providing an axis-angle. - For all those people who want to work with a larger number of molecular structures, a special mode was implemented based on work done during Philipp Unruh's diploma thesis. You will find it in the 3D Settings dialog. Just restart the WebStart version of the MembraneEditor or install it > from here: http://Cm2.CELLmicrocosmos.org Happy Modeling! Björn Sommer & team.CELLmicrocosmos.org -- Björn Sommer CELLmicrocosmos.org Cell Modeling & Visualization Bio-/Medical Informatics Group Faculty of Technology Bielefeld University Germany e-m bjoern*|*CELLmicrocosmos.org h-p www.CELLmicrocosmos.org