CCL:G: How to do ACID analysis?



Hello,
 
Gaussian itself cannot produce ACID map or corresponding cube file. 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 program you can obtain ACID cube file and input file of POVray render, then by using POVray you will gain a nice picture for showing induced current density.
Note that ACID program requires output of NMR=CSGT calculation of modified 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 subrahmanyamsappati.:.gmail.com <owner-chemistry+/-ccl.net> wrote:

From: Subrahmanyam Sappati subrahmanyamsappati.:.gmail.com <owner-chemistry+/-ccl.net>
Subject: CCL: How to do ACID analysis?
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-induced density  (ACID) plot for a organic molecules using gussian 09 suite. I optimized the molecule then I did NMR CGST calculations. From that I got chk file. I converted to fchk file and  I am unable to get current density from that. Current density 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 provides 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, to gain insight about the patterns of electronic currents in your molecule. Intra-atomic magnetizability. These computations can be done by AIMAll suite 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 index that could be used for assessing magnetic aromaticity among various types of molecules. You can also compute contributions of each individual orbital 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 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; 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.
=======================================================================



From: rv solo rvsolo]|[http://gmail.com/" rel=nofollow target=_blank>gmail.com <owner-chemistry]|[ccl.net>
To: "Foroutan-Nejad, Cina " <canyslopus]|[yahoo.co.uk>
Sent: Wednesday, 14 March 2012, 22:52
Subject: CCL: How to do ACID analysis?


Sent to CCL by: "rv  solo" [rvsolo-*-http://gmail.com/" rel=nofollow target=_blank>gmail.com]
Dear cclrs,

        i would like to do a anisotropy 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 forward to hearing from you cclrS.

thanking you

RV solo



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