From owner-chemistry@ccl.net Fri Mar 4 07:50:01 2016 From: "navjot navu1989mann:gmail.com" To: CCL Subject: CCL: regarding excited state calculations Message-Id: <-52099-160303231004-6497-sF/eJ2ILtNi69kcI6PLSAQ||server.ccl.net> X-Original-From: navjot Content-Type: multipart/alternative; boundary=001a114336bcdd2c47052d314979 Date: Fri, 4 Mar 2016 09:39:59 +0530 MIME-Version: 1.0 Sent to CCL by: navjot [navu1989mann**gmail.com] --001a114336bcdd2c47052d314979 Content-Type: text/plain; charset=UTF-8 Dear Sir, I am working with transition metal oxide clusters. I want to optimize the first excited state of V4O10 cluster. i had tried by using CIS and TDDFT methods but my job didn't get completed. it doesn't converge. kindly help me that how to get proper input for this job. With regards Navjot kaur --001a114336bcdd2c47052d314979 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Dear Sir,=C2=A0
=C2=A0 =C2=A0 =C2=A0 =C2=A0
= =C2=A0 =C2=A0 =C2=A0 I am working with transition metal oxide clusters. I w= ant to optimize the first excited state of V4O10 cluster. i had tried by us= ing CIS and TDDFT methods but my job didn't get completed. it doesn'= ;t converge. kindly help me that how to get proper input for this job.

With regards
Navjot kaur
--001a114336bcdd2c47052d314979-- From owner-chemistry@ccl.net Fri Mar 4 08:25:00 2016 From: "Asbjoern M Burow watoc2017]![cup.uni-muenchen.de" To: CCL Subject: CCL: WATOC2017 in Munich, Aug.27-Sept.1, 2017 Message-Id: <-52100-160304073219-14302-kjQ8C8RtIxlhUhlEigLA6A(0)server.ccl.net> X-Original-From: "Asbjoern M Burow" Date: Fri, 4 Mar 2016 07:32:18 -0500 Sent to CCL by: "Asbjoern M Burow" [watoc2017() cup.uni-muenchen.de] Dear colleagues and fellow scientists, Next year we will host the 11th Triennial Congress of the World Association of Theoretical and Computational Chemists (www.watoc2017.com) from August 27 to September 1, 2017 in Munich, Germany. WATOC is the largest theoretical and computational conference worldwide and we expect about 1500 participants > from all over the world. There will be more than 200 invited lectures, many contributed talks and posters covering a wide variety of cutting edge research topics ranging from method developments to applications, all pushing the limits of modern theoretical and computational chemistry, biochemistry, nanotechnology, and materials sciences. Both the international advisory committee and the local scientific committee have been set up (www.watoc2017.com) and plenary and invited speakers will soon be selected. The WATOC2017 will be held in the city center of Munich with both the plenary and parallel sessions under one roof. Munich is located centrally in Europe with the second largest airport (MUC) in Germany offering many direct international and national flights. At the same time, Munich offers safe and easy public transportation facilities. Besides great science, Munich and its surroundings offer fascinating possibilities for both cultural and outdoor activities. We hope that you will be able to join us in celebrating the WATOC2017 in Munich - please do subscribe early to the mailing list (http://www.watoc2017.com/newsletter.html) such that we can keep you posted. We look forward to seeing you in Munich 2017! On behalf of the local scientific committee, Christian Ochsenfeld ------------------------------ Prof. Dr. Christian Ochsenfeld Chair of Theoretical Chemistry Department of Chemistry University of Munich (LMU) Butenandtstr. 7 D-81377 Munich Germany WATOC2017 congress website: www.watoc2017.com Scientific Chair (Prof. Dr. Ochsenfeld): watoc2017|a|cup.uni-muenchen.de Congress Organization (Interplan): watoc2017|a|interplan.de From owner-chemistry@ccl.net Fri Mar 4 10:30:01 2016 From: "Sudhakar Pamidighantam pamidigs.]|[.iu.edu" To: CCL Subject: CCL: Call for participation in Computational Science Symposium Message-Id: <-52101-160303102900-678-f7WBaqZVmoUfBgrx3V2Zkw]|[server.ccl.net> X-Original-From: "Sudhakar Pamidighantam" Date: Thu, 3 Mar 2016 10:28:59 -0500 Sent to CCL by: "Sudhakar Pamidighantam" [pamidigs-x-iu.edu] Virtual Symposium on Computational Science and Engineering (in conjunction with Virtual Conference on Computational Science - VCCS-2016) 1st 31st August 2016 You are invited to submit an abstract for the Virtual Symposium (online symposium) on Computational Science and Engineering, organized by the Indiana University Pervasive Technology Institute and held as part of the Virtual Conference on Computational Science (VCCS-2016), 1-31 August 2016. All topics related to computational science and engineering may be considered. The deadline to submit an abstract is 15 May 2016. How will the Virtual Conference take place? There will be a call for abstracts. A scientific committee will evaluate the suitability of each submitted abstract. For each accepted abstract, the author(s) will be invited to submit the presentation in Word, Powerpoint, PDF or any other relevant format. Some examples are: PDF format (15-20 pages); Powerpoint format (15-20 slides); Video (10-15 minutes). All accepted abstracts will be collected in the book of abstracts. Presentations will be displayed on the website (secured). Registered participants will be able to download all the presentations. Participants can ask questions by sending email using the online platform to the corresponding author for each presentation. When a participant sends an email, the same email is received by all the registered participants. However, it is the responsibility of the corresponding author to reply to the question being asked within 24 hours. When the corresponding author responds by replying the email, the same is received by all the participants. Full papers (optional) will be reviewed and accepted papers will be collected as chapters in the conference proceedings (a book to be published by De Gruyter) Looking forward to your participation. Please visit the conference website and let me know if you need more details: http://sites.uom.ac.mu/vccs2016/index.php/presentations/63.html Dr. Sudhakar Pamidighantam, Chairperson pamidigs]=[iu.edu From owner-chemistry@ccl.net Fri Mar 4 11:05:01 2016 From: "Yingbin Ge yingbin.ge~~gmail.com" To: CCL Subject: CCL: regarding excited state calculations Message-Id: <-52102-160304095943-466-WvU0MWGFuj6hEc4olx/+dA~!~server.ccl.net> X-Original-From: Yingbin Ge Content-Type: multipart/alternative; boundary=001a11422190fb30c4052d3a5c5a Date: Fri, 4 Mar 2016 06:59:34 -0800 MIME-Version: 1.0 Sent to CCL by: Yingbin Ge [yingbin.ge-x-gmail.com] --001a11422190fb30c4052d3a5c5a Content-Type: text/plain; charset=UTF-8 Which software are you using? Would you show us your input file? Yingbin On Thursday, March 3, 2016, navjot navu1989mann:gmail.com < owner-chemistry a ccl.net> wrote: > Dear Sir, > > I am working with transition metal oxide clusters. I want to > optimize the first excited state of V4O10 cluster. i had tried by using CIS > and TDDFT methods but my job didn't get completed. it doesn't converge. > kindly help me that how to get proper input for this job. > > With regards > Navjot kaur > --001a11422190fb30c4052d3a5c5a Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Which software are you using?
Would you show us your input file?
<= div>Yingbin

On Thursday, March 3, 2016, navjot navu1989= mann:gmail.com <owner-chemistry a ccl.net> wrote:
Dear Sir,=C2=A0
=C2=A0 =C2=A0 =C2=A0= =C2=A0
=C2=A0 =C2=A0 =C2=A0 I am working with transition metal o= xide clusters. I want to optimize the first excited state of V4O10 cluster.= i had tried by using CIS and TDDFT methods but my job didn't get compl= eted. it doesn't converge. kindly help me that how to get proper input = for this job.

With regards
Navjot kaur
--001a11422190fb30c4052d3a5c5a-- From owner-chemistry@ccl.net Fri Mar 4 13:43:01 2016 From: "Wojciech Kolodziejczyk dziecial,+,icnanotox.org" To: CCL Subject: CCL: regarding excited state calculations Message-Id: <-52103-160304125531-1628-Us7R0CXd3lpQLrU1UgPG8Q!=!server.ccl.net> X-Original-From: Wojciech Kolodziejczyk Content-Type: multipart/alternative; boundary=001a11354af04ee46c052d3cd1ec Date: Fri, 4 Mar 2016 11:55:16 -0600 MIME-Version: 1.0 Sent to CCL by: Wojciech Kolodziejczyk [dziecial,icnanotox.org] --001a11354af04ee46c052d3cd1ec Content-Type: text/plain; charset=UTF-8 Hi, Could tyou tell us more? What program, what method (exact), what basis sets? Did you optimize your molecule before or you optimize it with TDDFT methods? Wojciech Kolodziejczyk Interdisciplinary Center for Nanotoxicity Jackson, MS 2016-03-04 8:59 GMT-06:00 Yingbin Ge yingbin.ge~~gmail.com < owner-chemistry**ccl.net>: > Which software are you using? > Would you show us your input file? > Yingbin > > > On Thursday, March 3, 2016, navjot navu1989mann:gmail.com < > owner-chemistry|*|ccl.net> wrote: > >> Dear Sir, >> >> I am working with transition metal oxide clusters. I want to >> optimize the first excited state of V4O10 cluster. i had tried by using CIS >> and TDDFT methods but my job didn't get completed. it doesn't converge. >> kindly help me that how to get proper input for this job. >> >> With regards >> Navjot kaur >> > --001a11354af04ee46c052d3cd1ec Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Hi,
Could tyou tell us m= ore? What program, what method (exact), what basis sets? Did you optimize y= our molecule before or you optimize it with TDDFT methods?

Wojciech Kolodziejczyk
Interdisciplinary Center for Nanotoxicit= y
Jackson, MS

2016-03-04 8:59 GMT-06:00 Yingbin Ge yingbin.ge~~gmail.com <owner-chemistry**ccl.net>:
= Which software are you using?
Would you show us your input file?
<= div>Yingbin


On Thursday, March 3= , 2016, navjot navu1989mann:= gmail.com <owner-chemistry|*|ccl.net> wrote:
Dear Sir,=C2=A0
=C2=A0 =C2=A0 =C2=A0 =C2= =A0
=C2=A0 =C2=A0 =C2=A0 I am working with transition metal oxide= clusters. I want to optimize the first excited state of V4O10 cluster. i h= ad tried by using CIS and TDDFT methods but my job didn't get completed= . it doesn't converge. kindly help me that how to get proper input for = this job.

With regards
Navjot kaur
=

--001a11354af04ee46c052d3cd1ec--