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
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.
--- On Tue, 1/8/13, Subrahmanyam Sappati
From: Subrahmanyam Sappati subrahmanyamsappati.:.gmail.com
Subject: CCL: How to do ACID
To: "Lu, Tian " <sobjubao+/-yahoo.com.cn>
January 8, 2013, 12:31 AM
would like to do a anisotropy
of the current
(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.
On Thu, Mar 15, 2012 at 2:43 PM, cina
foroutan canyslopus*_*yahoo.co.uk <owner-chemistry-,-ccl.net>
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,
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
Cina Foroutan-Nejad, PhD
School of Chemistry, University College of Science,
University of Tehran, Tehran, Iran.
-- Subrahmanyam.SappatiPh. D.C/o Dr.
Prasenjit GhoshSolid Stae
Pin code : 411 008Phone : +91 94 93 59 35