From owner-chemistry@ccl.net Tue May 31 16:08:01 2016 From: "Cina Foroutan-Nejad canyslopus~!~yahoo.co.uk" To: CCL Subject: CCL: Help regarding AIMAll sofware Message-Id: <-52229-160531160629-3260-st9HYEy3fCnu1kjGksp2xg__server.ccl.net> X-Original-From: Cina Foroutan-Nejad Content-Type: multipart/alternative; boundary="----=_Part_4236772_1320050336.1464725014471" Date: Tue, 31 May 2016 20:03:34 +0000 (UTC) MIME-Version: 1.0 Sent to CCL by: Cina Foroutan-Nejad [canyslopus(-)yahoo.co.uk] ------=_Part_4236772_1320050336.1464725014471 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Dear Sharvan, Yes, AIMAll can visualize current density but in the paper you mentioned AC= ID is visualized that is anisotropy of induced current density not current = density. See=C2=A0(doi:10.=E2=80=8B1007/=E2=80=8Bs00214-015-1617-7) for an = example of current density visualization by AIMAll. AIMStudio (visualizer o= f AIMAll) has a rather complete tutorial. I am sure you will be able to vis= ualize current density for your molecules. You just need a WFX file from NM= R computations. Good luck,Cina----------------------------------------------------Cina Foro= utan-Nejad, PhDCEITEC-Central European Institute of TechnologyMasaryk Unive= rsity, Brno, Czech Republichttp://muni.academia.edu/CinaForoutanNejad =20 On Tuesday, 31 May 2016, 21:42, Sharvan Kumar shravan.aug12++gmail.com = wrote: =20 =20 Sent to CCL by: "Sharvan=C2=A0 Kumar" [shravan.aug12[*]gmail.com] Dear Sir, Sir is it possible to visualize the current density (aromaticity)through in= duced ring current just like ACID software by using AIMAll software as the = recent paper DOI: 10.1039/c6sc00950f have shown the induced ring current, c= an I visualize this type figure through AIMAll software. if yes please spec= ify how? if not please tell me how AIMAll will help me in calculation of ar= omaticity. thank you. regards, Sharvan, SPS, JNU, New Delhi India. -=3D This is automatically added to each message by the mailing script =3D-=C2=A0 =C2=A0 =C2=A0=C2=A0 =C2=A0 =C2=A0Subscribe/Unsubscribe:=20 =C2=A0 =C2=A0 =C2=A0/=C2=A0 =C2=A0 =C2=A0------=_Part_4236772_1320050336.1464725014471 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Dear Sharvan,

Yes, AIMAll can visualize current den= sity but in the paper you mentioned ACID is visualized that is anisotropy o= f induced current density not current density. See (doi:10.=E2=80=8B1007/=E2=80=8Bs00214-015= -1617-7) for an example of current density visuali= zation by AIMAll. AIMStudio (visualizer of AIMAll) has a rather complete tu= torial. I am sure you will be able to visualize current density for your mo= lecules. You just need a WFX file from NMR computations.

Good luck,
Cina
-------------------------= ---------------------------
Cina Foroutan-Nejad, PhD
CEITEC-Central European = Institute of Technology
Masaryk University, Brno, Czech Re= public


On Tues= day, 31 May 2016, 21:42, Sharvan Kumar shravan.aug12++gmail.com <owner-c= hemistry/./ccl.net> wrote:



Sent to CCL by: "Sharvan  Kumar" [shravan.aug12[*]gmail= .com]
Dear Sir,

Sir is it possible to visualize the current densi= ty (aromaticity)through induced ring current just like ACID software by usi= ng AIMAll software as the recent paper DOI: 10.1039/c6sc00950f have shown t= he induced ring current, can I visualize this type figure through AIMAll so= ftware. if yes please specify how? if not please tell me how AIMAll will he= lp me in calculation of aromaticity.

thank you.
regards,
Sharv= an,
SPS, JNU, New Delhi
India.



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