From owner-chemistry: at :ccl.net Tue Jan 8 05:59:01 2013 From: "sobereva sobjubao()yahoo.com.cn" To: CCL Subject: CCL:G: How to do ACID analysis? Message-Id: <-48047-130108051531-12072-UREJTdP+emxyfK6IDhvQ+w/a\server.ccl.net> X-Original-From: sobereva Content-Type: multipart/alternative; boundary="-1398835189-1688574504-1357640111=:54783" Date: Tue, 8 Jan 2013 18:15:11 +0800 (CST) MIME-Version: 1.0 Sent to CCL by: sobereva [sobjubao!=!yahoo.com.cn] ---1398835189-1688574504-1357640111=:54783 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Hello, =A0 Gaussian itself cannot produce ACID=A0map or corresponding cube file. If yo= u want to plot ACID map, you can contact the authors of Chem. Rev. 2005, 10= 5, 3758-3772, they will provide you the ACID program. By this program you c= an obtain ACID cube file and input file of POVray render, then by using POV= ray you=A0will=A0gain a nice picture for showing induced current density. Note that ACID program requires output of NMR=3DCSGT calculation of modifie= d version of Gaussian, the method=A0to modify the=A0source code of Gaussian= is described in ACID package. =A0 Tian Lu --- On Tue, 1/8/13, Subrahmanyam Sappati subrahmanyamsappati.:.gmail.com wrote: > From: Subrahmanyam Sappati subrahmanyamsappati.:.gmail.com Subject: CCL: How to do ACID analysis? To: "Lu, Tian " Date: Tuesday, January 8, 2013, 12:31 AM Dear cclrs, =A0 =A0 =A0 =A0=A0 I would like to do a anisotropy of the current-induced d= ensity =A0(ACID) plot for a organic molecules using gussian 09 suite. I opt= imized the molecule then I did NMR CGST calculations. From that I got chk f= ile. I converted to fchk file and=A0 I am unable to get current density fro= m that. Current density option is not activated in gview to generated cube = file.=20 thanking you On Thu, Mar 15, 2012 at 2:43 PM, cina foroutan canyslopus*_*yahoo.co.uk wrote: Dear RV, I can introduce a quantitative, alternative for ACID, which provides very d= etailed information about the strengths of the local and global, in-plane a= nd out-of-plane currents in every molecule. You can employ intra- and inter= -atomic magnetizability data, within the context of the QTAIM, to gain insi= ght about the patterns of electronic currents in your molecule. Intra-atomi= c magnetizability. These computations can be done by AIMAll suite of progra= ms. For details of computations and interpretation of data see J. Phys. Che= m. A, 2011, 115, 12555. The out-of-plane interatomic magnetizability is a quite new index that coul= d be used for assessing magnetic aromaticity among various types of molecul= es. You can also compute contributions of each individual orbital in the to= tal magnetizability/aromaticity of your molecule quite simply. This tool is superior to conventional aromaticity indices. Just be careful = for comparing the magnetic aromaticity of two molecules you must be sure th= at their atoms are of the same type. The other magnetic aromaticity indices= , e.g. NICS, ARCS, etc., have the similar problem although no one have ever= told it! For details of the factors that affect the magnetic indices see: = J. Compute Chem 2011, 32, 2422; Phys. Chem. Chem. Phys. 2010, 12, 12630; Ph= ys. Chem. Chem. Phys. 2011, 13, 12655 and J. Phys. Chem. A, 2011, 115, 1270= 8. If you had any question, do not hesitate and directly contact me. Cina Foroutan-Nejad, PhD School of Chemistry, University College of Science, University of Tehran, Tehran, Iran. http://independent.academia.edu/CinaForoutanNejad =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D > From: rv solo rvsolo]|[gmail.com To: "Foroutan-Nejad, Cina " =20 Sent: Wednesday, 14 March 2012, 22:52 Subject: CCL: How to do ACID analysis? Sent to CCL by: "rv=A0 solo" [rvsolo-*-gmail.com] Dear cclrs, =A0 =A0 =A0 =A0 i would like to do a anisotropy of the current-induced dens= ity=A0 (ACID) plot for a organic molecule. Could any one suggest me to use = a convenient free program? I am looking forward to hearing from you cclrS.= =20 thanking you RV solo -=3D This is automatically added to each message by the mailing script =3D-the strange characters on the top line to the ]|[ sign. You can also E-mail to subscribers: CHEMISTRY]|[ccl.net or use: =A0 =A0 =A0E-mail to administrators: CHEMISTRY-REQUEST]|[ccl.net or use =A0 =A0 =A0=A0 =A0 =A0Job: http://www.ccl.net/jobs=20=A0 =A0 =A0--=20 Subrahmanyam.Sappati Ph. D. C/o Dr. Prasenjit Ghosh Solid Stae Chemistry IISER PUNE Pin code : 411 008 Phone : +91 94 93 59 35 18 ---1398835189-1688574504-1357640111=:54783 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
Hello,
 
Gaussian itself cannot produce ACID map or corresponding cube fil= e. If you want to plot ACID map, you can contact the authors of Chem. Rev. = 2005, 105, 3758-3772, they will provide you the ACID program. By this progr= am you can obtain ACID cube file and input file of POVray render, then by u= sing POVray you will gain a nice picture for showing induced curr= ent density.
Note that ACID program requires output of NMR=3DCSGT calculation of mo= dified version of Gaussian, the method to modify the source code = of Gaussian is described in ACID package.
 
Tian Lu

--- On Tue, 1/8/13, Subrahmanyam Sappati subrahmanya= msappati.:.gmail.com <owner-chemistry+/-ccl.net> wrote:
<= /DIV>

From: Subrahmanyam Sappati subrahmanyamsappati.:.= gmail.com <owner-chemistry+/-ccl.net>
Subject: CCL: How to do ACID a= nalysis?
To: "Lu, Tian " <sobjubao+/-yahoo.com.cn>
Date: = Tuesday, January 8, 2013, 12:31 AM

Dear cclrs,

        = I would like to do a anisotropy of the= current-i= nduced density  (ACID) plot= for a organic molecules using gussian 09 suite. I optimized the molecule t= hen I did NMR CGST calculations. From that I got chk file. I converted to f= chk file and  I am unable to get current density from that. Current de= nsity option is not activated in gview to generated cube file.
thanking= you

On Thu, Mar 15, 2012 at 2:43 PM, cina = foroutan canyslopus*_*yahoo.co.uk <owner-chemistry-,-= ccl.net> wrote:
Dear RV,

I can introduce a quantitative, alternative for ACID, which prov= ides very detailed information about the strengths of the local and global,= in-plane and out-of-plane currents in every molecule. You can employ intra= - and inter-atomic magnetizability data, within the context of the QTAIM, t= o gain insight about the patterns of electronic currents in your molecule. = Intra-atomic magnetizability. These computations can be done by AIMAll suit= e of programs. For details of computations and interpretation of data see J= . Phys. Chem. A, 2011, 115, 12555.
The out-of-plane interatomic magnetizability is a quite new inde= x that could be used for assessing magnetic aromaticity among various types= of molecules. You can also compute contributions of each individual orbita= l in the total magnetizability/aromaticity of your molecule quite simply.
This tool is superior to conventional aromaticity indices. Just = be careful for comparing the magnetic aromaticity of two molecules you must= be sure that their atoms are of the same type. The other magnetic aromatic= ity indices, e.g. NICS, ARCS, etc., have the similar problem although no on= e have ever told it! For details of the factors that affect the magnetic in= dices see: J. Compute Chem 2011, 32, 2422; Phys. Chem. Chem. Phys. 2010, 12= , 12630; Phys. Chem. Chem. Phys. 2011, 13, 12655 and J. Phys. Chem. A, 2011= , 115, 12708.
If you had any question, do not hesitate and directly contact me= .

Cina Foroutan-Nejad, PhD
School of Chemistry, University College of Science,
University of Tehran, Tehran, Iran.
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=


From: rv solo rvsolo]|[gmail.com <= owner-chemistry]|[ccl.net>
To: "F= oroutan-Nejad, Cina " <canyslopus]|[yahoo.co.uk>
Sent: Wednesday, 14 March 2012, 22:52
Subject: CCL: How to do ACID analysi= s?


Sent to CCL by: "rv  solo" [rvsolo-*-gmail.com]
De= ar cclrs,

        i would like to do a anisotrop= y of the current-induced density  (ACID) plot for a organic molecule. = Could any one suggest me to use a convenient free program? I am looking for= ward to hearing from you cclrS.

thanking you

RV solo



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--

Subrahmanyam.Sapp= ati
Ph. D.
C/o Dr. Prasenjit Ghosh
Solid Stae Chemistry
IISER PUNE
Pin code := 411 008

Phone : +91 94 9= 3 59 35 18

---1398835189-1688574504-1357640111=:54783--