From owner-chemistry@ccl.net Tue May 31 05:18:00 2016 From: "Zhitao Shen shenzt]|[iccas.ac.cn" To: CCL Subject: CCL:G: Polarizability derivatives calculations with DFTB method in Gaussian Message-Id: <-52226-160531003906-15922-995VNH2IwKtpkFCtZ9G9Zw-x-server.ccl.net> X-Original-From: "Zhitao Shen" Date: Tue, 31 May 2016 00:39:05 -0400 Sent to CCL by: "Zhitao Shen" [shenzt(a)iccas.ac.cn] Dear All, I'm using DFTB method implemented in Gaussian 09 to simulate IR and Raman spectra. The IR calculations (optimization and frequency calculations) is OK! However, in the Raman calculations the molecular polarizability derivatives are not printed or calculated, which is related to the Raman activities. Would you please give me some suggestions? Thank you so much! The route section in Gaussian input: # dftb polar=(Raman,Numerical) int=ultrafine scf=(maxcycle=2000) iop(7/33=3) Zhitao Shen Department of Applied Chemistry, National Chiao-Tung University, Hsinchu 30010, Taiwan Email: shenzt---iccas.ac.cn From owner-chemistry@ccl.net Tue May 31 05:53:00 2016 From: "Oellien, Frank frank.oellien**abbvie.com" To: CCL Subject: CCL: GCC2016 - Last Call for Papers Message-Id: <-52227-160531035842-28870-mJnfRCF6sIefoWrGDEdrMQ/a\server.ccl.net> X-Original-From: "Oellien, Frank" Content-Language: de-DE Content-Type: multipart/related; boundary="_013_e8d2f6facc4c4429bdbe7beb2b8fe289UKNCSECSM027R0018COLLAB_"; type="multipart/alternative" Date: Tue, 31 May 2016 07:57:44 +0000 MIME-Version: 1.0 Sent to CCL by: "Oellien, Frank" [frank.oellien,,abbvie.com] --_013_e8d2f6facc4c4429bdbe7beb2b8fe289UKNCSECSM027R0018COLLAB_ Content-Type: multipart/alternative; boundary="_000_e8d2f6facc4c4429bdbe7beb2b8fe289UKNCSECSM027R0018COLLAB_" --_000_e8d2f6facc4c4429bdbe7beb2b8fe289UKNCSECSM027R0018COLLAB_ Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Dear Colleague, the CIC Division of the German Chemical Society (GDCh) cordially invites yo= u to submit a poster or an oral contribution to the upcoming German Confere= nce in Cheminformatics, GCC2016 (http://www.gdch.de/gcc2016). The upcoming = international event will also be the 30th anniversary of the CIC workshop a= nd we want to celebrate this event with the computational chemistry communi= ty. For that purpose we have added a special highlight to the program (see = webpage and/or attached invitation). The conference will be hold in Fulda, = Germany, November 6 - 8, 2016. Compared to the former conferences, the topics of the sessions are more div= ers and will cover: * Big Data, Chemical Information * Chemoinformatics and Drug Discovery * Molecular and Protein Modelling * Databases, Data handling * In silico Tox Prediction * Structure Determination * Material Sciences * Quantum Chemical Calculations * Simulations and Solvation Of course you can also submit abstracts that are related to other computati= onal chemistry areas as well. This year invited speakers are * Andrea Cavalli, Bologna/IT * Jonas Bostrom, M=F6lndal/SE * Friedrich Foerster, Utrecht/NL * Francesco Gervasio, London/UK * Val Gillett, Sheffield/UK * Francesc Illas, Barcelona/ES * Josef Schreiber, Munich/DE * Anne Wassermann, Boston/US * Tony Williams, Durjam/US This year we have accelerate the deadline for the submission of oral contri= butions to June 19, 2016! The deadline for the submission of posters is August 30, 2016. Please consi= der that there is a upper limit of 60 posters. The best posters will also be awarded. For more information about scholarships, please visit our website at www.gd= ch.de/gcc2016 or note the scholarship section i= n the attached flyer. The organizers ________________________________ FRANK OELLIEN, PhD LabHead Cheminformatics and Modeling Computer-Aided Drug Design (CADD) / Medicinal Chemistry [cid:image001.gif]_[01CF3C7B.41031A00] AbbVie Deutschland GmbH & Co KG Neuroscience Discovery Knollstr. 67061 Ludwigshafen OFFICE +49 621-589-4683 FAX +49 621-589-63449 EMAIL frank.oellien]_[abbvie.com abbvie.com | Follow us: [cid:image008.png]_[= 01D00271.E88E8A40] [cid:image009.png]_[01D00= 271.E88E8A40] [cid:image011.png]_[01= D00271.E88E8A40] [cid:image013.png= ]_[01D00271.E88E8A40] abbvie.de | Folgen Sie uns: [cid:image004.png]_[01= CDE9C9.A9800490] [cid:image002.png]_[01CDE9C= 9.A9800490] [cid:image003.png]_[01C= DE9C9.A9800490] [unnamed] [cid:image010.jpg]_[01D1BB22.DFFDCF10] This communication may contain information that is proprietary, confidentia= l, or exempt from disclosure. If you are not the intended recipient, please= note that any other dissemination, distribution, use or copying of this co= mmunication is strictly prohibited. Anyone who receives this message in err= or should notify the sender immediately by telephone or by return e-mail an= d delete it from his or her computer. ________________________________ ________________________________ Sitz der Gesellschaft: Wiesbaden - Registergericht: AG Wiesbaden HRA 9790 Pers=F6nlich haftende Gesellschafterin: AbbVie Komplement=E4r GmbH Sitz der pers=F6nlich haftenden Gesellschafterin: Wiesbaden - Registergeric= ht: AG Wiesbaden HRB 26371 Gesch=E4ftsf=FChrer: Dr. Patrick Horber, Thomas Scheidmeir, Dr. Stefan Simi= aner, William J. Chase Vorsitzende des Aufsichtsrats: Dr. Azita Saleki-Gerhardt This communication may contain information that is proprietary, confidentia= l, or exempt from disclosure. If you are not the intended recipient, please= note that any other dissemination, distribution, use or copying of this co= mmunication is strictly prohibited. Anyone who receives this message in err= or should notify the sender immediately by telephone or by return e-mail an= d delete it from his or her computer. Diese Kommunikation kann Informationen enthalten, die geheim, vertraulich o= der hinsichtlich der Offenlegung beschr=E4nkt sind. Wenn Sie nicht der beab= sichtigte Empf=E4nger sind, nehmen Sie bitte zur Kenntnis, dass jede Weiter= gabe, Verteilung, Verwendung oder Vervielf=E4ltigung dieser. Kommunikation = strikt untersagt ist. Jeder, der diese Nachricht fehlerhaft erh=E4lt, sollt= e den Sender unverz=FCglich telefonisch oder durch R=FCcksendung der E-Mail= benachrichtigen und diese von seinem oder ihrem Computer l=F6schen. --_000_e8d2f6facc4c4429bdbe7beb2b8fe289UKNCSECSM027R0018COLLAB_ Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable

Dear Colleague,

the CIC Division of the German Chemical Society (GDCh) cordially invites yo= u to submit a poster or an oral contribution to the upcoming German Confere= nce in Cheminformatics, GCC2016 (http://www.gdch.de/gcc2016). The upcoming international event will also be the 30th anniversary of the = CIC workshop and we want to celebrate this event with the computational che= mistry community. For that purpose we have added a special highlight to the= program (see webpage and/or attached invitation). The conference will be hold in Fulda, Germany, November 6 - 8= , 2016.

Compared to the former conferences, the topics of the sessions are more div= ers and will cover:
• Big Data, Chemical Information
• Chemoinformatics and Drug Discovery
• Molecular and Protein Modelling
• Databases, Data handling
• In silico Tox Prediction
• Structure Determination
• Material Sciences
• Quantum Chemical Calculations
• Simulations and Solvation
Of course you can also submit abstracts that are related to other computati= onal chemistry areas as well.

This year invited speakers are
• Andrea Cavalli, Bologna/IT
• Jonas Bostrom, M=F6lndal/SE
• Friedrich Foerster, Utrecht/NL
• Francesco Gervasio, London/UK
• Val Gillett, Sheffield/UK
• Francesc Illas, Barcelona/ES
• Josef Schreiber, Munich/DE
• Anne Wassermann, Boston/US
• Tony Williams, Durjam/US

This year we have accelerate the deadline for the submission of oral contri= butions to June 19, 2016!

The deadline for the submission of posters is August 30, 2016. Please consi= der that there is a upper limit of 60 posters.
The best posters will also be awarded.

For more information about scholarships, please visit our website at www.gdch.de/gc= c2016 or note the scholarship section in th= e attached flyer.

The organizers

 

FRANK OELLIEN, = PhD

LabHead Cheminformatics and Modeling=

Computer-Aided Drug Design (CADD) / Medicin= al Chemistry

 

3D"cid:image001.gi=

 

AbbVie Deutschland GmbH & Co KG

Neuroscience Discovery

Knollstr.

67061 Ludwigshafen

OFFICE    +49 621-589-4683

FAX          = ;+49 621-589-63449<= /p>

EMAIL  frank.oellien]_[abbvie.com

 

abbvie.com | Follo= w us:          3D"cid:image008.png]_[01D00271.E88E8A40" =3D"cid:image009.png]_[01D00271.E88E8A40" 3D"cid:image01= 3D"cid:image013.png]_[01D00271.E88E8A40"<= /span>

abbvie.de | Folgen Sie uns:&= nbsp;    3D"cid:image= 3D"cid:imag= 3D"cid:image003.png]_[=3D"unnamed"

This communic= ation may contain information that is proprietary, confidential, or exempt = > from disclosure. If you are not the intended recipient, please note that any other dissemination, distribution, use or = copying of this communication is strictly prohibited. Anyone who receives t= his message in error should notify the sender immediately by telephone or b= y return e-mail and delete it from his or her computer.

 

Sitz der G= esellschaft: Wiesbaden - Registergericht: AG Wiesbaden HRA 9790
Pers=F6nlich haftende Gesellschafterin: AbbVie Komplement=E4r GmbH
Sitz der pers=F6nlich haftenden Gesellschafterin: Wiesbaden - Registergeric= ht: AG Wiesbaden HRB 26371
Gesch=E4ftsf=FChrer: Dr. Patrick Horber, Thomas Scheidmeir, Dr. Stefan Simi= aner, William J. Chase
Vorsitzende des Aufsichtsrats: Dr. Azita Saleki-Gerhardt

This communication may contain information that is proprietary, confidentia= l, or exempt from disclosure. If you are not the intended recipient, please= note that any other dissemination, distribution, use or copying of this co= mmunication is strictly prohibited. Anyone who receives this message in error should notify the sender immedia= tely by telephone or by return e-mail and delete it from his or her compute= r.

Diese Kommunikation kann Informationen enthalten, die geheim, vertraulich o= der hinsichtlich der Offenlegung beschr=E4nkt sind. Wenn Sie nicht der beab= sichtigte Empf=E4nger sind, nehmen Sie bitte zur Kenntnis, dass jede Weiter= gabe, Verteilung, Verwendung oder Vervielf=E4ltigung dieser. Kommunikation strikt untersagt ist. Jeder, der diese Nachricht feh= lerhaft erh=E4lt, sollte den Sender unverz=FCglich telefonisch oder durch R= =FCcksendung der E-Mail benachrichtigen und diese von seinem oder ihrem Com= puter l=F6schen.
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14:33:47 -0400 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. 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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