CCL: Help regarding AIMAll sofware
- From: Cina Foroutan-Nejad <canyslopus===yahoo.co.uk>
- Subject: CCL: Help regarding AIMAll sofware
- Date: Tue, 31 May 2016 20:03:34 +0000 (UTC)
Dear Sharvan,
Yes, AIMAll can visualize current density but in the paper you mentioned ACID is
visualized that is anisotropy of induced current density not current density.
See (doi:10.1007/s00214-015-1617-7) for an example of
current density visualization by AIMAll. AIMStudio (visualizer of AIMAll) has a
rather complete tutorial. I am sure you will be able to visualize current
density for your molecules. You just need a WFX file from NMR computations.
Good luck,Cina----------------------------------------------------Cina
Foroutan-Nejad, PhDCEITEC-Central European Institute of TechnologyMasaryk
University, Brno, Czech Republichttp://muni.academia.edu/CinaForoutanNejad
On Tuesday, 31 May 2016, 21:42, Sharvan Kumar shravan.aug12++gmail.com
<owner-chemistry/./ccl.net> wrote:
Sent to CCL by: "Sharvan Kumar" [shravan.aug12[*]gmail.com]
Dear Sir,
Sir is it possible to visualize the current density (aromaticity)through induced
ring current just like ACID software by using AIMAll software as the recent
paper DOI: 10.1039/c6sc00950f have shown the induced ring current, can I
visualize this type figure through AIMAll software. if yes please specify how?
if not please tell me how AIMAll will help me in calculation of aromaticity.
thank you.
regards,
Sharvan,
SPS, JNU, New Delhi
India.
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<html><head></head><body><div style="color:#000;
background-color:#fff; font-family:bookman old style, new york, times,
serif;font-size:16px"><div
id="yui_3_16_0_ym19_1_1464368856146_132352">Dear
Sharvan,</div><div
id="yui_3_16_0_ym19_1_1464368856146_132354"><br></div><div
id="yui_3_16_0_ym19_1_1464368856146_132356"
dir="ltr">Yes, AIMAll can visualize current density but in the
paper you mentioned ACID is visualized that is anisotropy of induced current
density not current density. See (doi:<span
id="yui_3_16_0_ym19_1_1464368856146_132958"><a
id="yui_3_16_0_ym19_1_1464368856146_132959" href="http://dx.doi.org/10.1007/s00214-015-1617-7";><span
id="yui_3_16_0_ym19_1_1464368856146_132960"><font
id="yui_3_16_0_ym19_1_1464368856146_132961"
color="#0066cc">10.1007/s00214-015-1617-7</font></span></a></span>)
for an example of current density visualization by AIMAll. AIMStudio (visualizer
of AIMAll) has a rather complete tutorial. I am sure you will be able to
visualize current density for your molecules. You just need a WFX file from NMR
computations.</div><div
id="yui_3_16_0_ym19_1_1464368856146_133515"
dir="ltr"><br></div><div
id="yui_3_16_0_ym19_1_1464368856146_133335"
dir="ltr">Good luck,</div><div
id="yui_3_16_0_ym19_1_1464368856146_133440"
dir="ltr">Cina</div><div
id="yui_3_16_0_ym19_1_1464368856146_133333"
dir="ltr">----------------------------------------------------</div><div
id="yui_3_16_0_ym19_1_1464368856146_133445"
dir="ltr"><font
id="yui_3_16_0_ym19_1_1464368856146_133671" size="2">Cina
Foroutan-Nejad, PhD</font></div><div
id="yui_3_16_0_ym19_1_1464368856146_133447"
dir="ltr"><font size="2">CEITEC-Central European
Institute of Technology</font></div><div
id="yui_3_16_0_ym19_1_1464368856146_133449"
dir="ltr"><font size="2">Masaryk University, Brno,
Czech Republic</font></div><div
id="yui_3_16_0_ym19_1_1464368856146_133436"
dir="ltr"><a
id="yui_3_16_0_ym19_1_1464368856146_133434" href="http://muni.academia.edu/CinaForoutanNejad";><font
id="yui_3_16_0_ym19_1_1464368856146_133674" size="2">http://muni.academia.edu/CinaForoutanNejad</font></a>
</div> <div
class="qtdSeparateBR"><br><br></div><div
class="yahoo_quoted" style="display: block;"> <div
style="font-family: bookman old style, new york, times, serif; font-size:
16px;"> <div style="font-family: HelveticaNeue, Helvetica Neue,
Helvetica, Arial, Lucida Grande, Sans-Serif; font-size: 16px;"> <div
dir="ltr"><font face="Arial" size="2"> On
Tuesday, 31 May 2016, 21:42, Sharvan Kumar shravan.aug12++gmail.com
<owner-chemistry/./ccl.net>
wrote:<br></font></div> <br><br> <div
class="y_msg_container"><br>Sent to CCL by:
"Sharvan Kumar" [shravan.aug12[*]gmail.com]<br>Dear
Sir,<br><br>Sir is it possible to visualize the current density
(aromaticity)through induced ring current just like ACID software by using
AIMAll software as the recent paper DOI: 10.1039/c6sc00950f have shown the
induced ring current, can I visualize this type figure through AIMAll software.
if yes please specify how? if not please tell me how AIMAll will help me in
calculation of aromaticity.<br><br>thank
you.<br>regards,<br>Sharvan,<br>SPS, JNU, New
Delhi<br>India.<br><br><br><br>-= This is
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