Respected sir,=

=C2=A0 =C2=A0 =C2=A0 =C2=A0 I am working with vanadium oxide clusters.= =C2=A0V4O10 cluster in its ground state optimized by using TZVP/B3LYP in ga= ussian 09 suit of program. Now, I want to optimize first excited state of V= 4O10 cluster. I had already tried by using TDSCF and CIS but my job didn&qu= ot;t get converge. Further by using this excited state i need to explore th= e PES for reaction of V4O10 +C6H6. Please help to to give proper input for = this job.. I shall be very thankful for this act of kindness.

With regards

Navjot Kaur

Dept of chemistry<= /div>

Panjab university=C2=A0

Chandigarh

--001a114415f4b5d6b6052e389eef-- From owner-chemistry@ccl.net Thu Mar 17 17:49:00 2016 From: "Fedor Goumans goumans^_^scm.com" To: CCL Subject: CCL: ADF Modeling Suite 2016 Message-Id: <-52115-160317021142-1150-U212J891jQQ4rfvMa3KbGQ^^server.ccl.net> X-Original-From: "Fedor Goumans" Date: Thu, 17 Mar 2016 02:11:40 -0400 Sent to CCL by: "Fedor Goumans" [goumans*scm.com] Dear Computational Chemists, It is our great pleasure to present the ADF Modeling Suite 2016, along with our new website and logo, and an alternative trade name for SCM: Software for Chemistry & Materials. We invite you to try out our new release free of charge: https://www.scm.com/free-trial/ Some highlights: * New XC functionals: range-separated hybrid HSE06, long-range corrected hybrids and new meta-GGAs * SM12 solvation model and Constrained DFT in ADF * Spectroscopy: excitations from CV(n)-DFT, fast TDDFT+TB and sTDDFT, X-ray emission, surface-enhanced ROA, new kernel for periodic TDDFT, vibrationally resolved spectra from TDDFTB, hole states in BAND * Improved robustness for SCC-DFTB, COSMO, periodic optimizations, new HF exchange scheme * Analysis: unrestricted and periodic energy decomposition (pEDA), Fukui functions, Natural Transition Orbitals * Reactivity, PES: Automated reaction pathways for ReaxFF trajectories, new Transition State search options, MECP, analytic lattice gradients * GUI: job chaining, multiple spectra, orbital interaction visualization * Scripting: ASE interface for all codes, scripting support for COSMO-RS, job chaining, extensions to FlexMD multi-scale dynamics * Parameters, databases: Quasinano15 including repulsive potentials for light elements, latest 3OB parameters, new parameter sets for ReaxFF, ionic liquids database COSMO- RS For a comprehensive listing of new functionality and improvements highlighting the exciting contributions from several young academic developers: https://www.scm.com/support/release-notes/ With kind regards, Fedor Goumans -- Dr. T. P. M. (Fedor) Goumans Business Developer Software for Chemistry & Materials (SCM) VU / FEW / TC De Boelelaan 1083 1081 HV Amsterdam, The Netherlands T +31 20 598 7625 https://www.scm.com https://twitter.com/SCM_Amsterdam From owner-chemistry@ccl.net Thu Mar 17 18:24:00 2016 From: "Thomas Exner texner**gmx.net" To: CCL Subject: CCL: Training and Innovation Course in Drug Design Message-Id: <-52116-160317110723-28476-D5Xbr2dKxWzVT9JZE8IaRg]~[server.ccl.net> X-Original-From: Thomas Exner Content-Type: multipart/alternative; boundary="------------050006030408040504020907" Date: Thu, 17 Mar 2016 16:07:11 +0100 MIME-Version: 1.0 Sent to CCL by: Thomas Exner [texner_+_gmx.net] This is a multi-part message in MIME format. --------------050006030408040504020907 Content-Type: text/plain; charset=UTF-8; format=flowed Content-Transfer-Encoding: 8bit Dear CCLers: This is a reminder that the early-bird deadline is approaching soon. We also extended the bursary deadline until end of this month: Training and Innovation Course in Drug Design Mon, 18. Jul. to Fri, 22. Jul. 2016 Department of Pharmaceutical Sciences, University of Milano We like to invite you to a one-week hands-on workshop on methods and tools in rational drug design co-organized by the Department of Pharmaceutical Science and eChemInfo. http://www.echeminfo.com/events/drug-design-euro-2016 This workshop will provide a set of *stimulating lectures and group work sessions* using state-of-the-art and emerging modelling techniques of relevance to chemists, life scientists and modellers working in rational drug design. Participants should return to their labs with *new ideas, best practices and software experiences* to maximise productivity in their own drug discovery research activities. Main topics covered are: virtual screening, ligand-based and structure-based drug design, bio- and cheminformatics, molecular dynamics simulation, drug delivery modelling, systems biology and biotech drug design. The functionalities of tools developed in academic groups and from the main software providers will be explored based on tutorials and more important on case studies taken from ongoing research. Use the “*bring your own problems”* option to directly apply your newly acquired knowledge to your own research, profit from specific advice by the experts and other participants and contribute to innovative approaches for all case studies. *Bursary Awards are available, deadline was extended until 31 March at *http://www.echeminfo.com/bursary-awards** *Early-bird reduced rates until 31 March* For further information and questions on these and other eChemInfo workshops, please visit _http://www.echeminfo.com/events_or contact us. Alessandro ContiniThomas Exner University of Milano Douglas Connect --------------050006030408040504020907 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: 8bit Dear CCLers:

This is a reminder that the early-bird deadline is approaching soon. We also extended the bursary deadline until end of this month:

Training and Innovation Course in Drug Design

Mon, 18. Jul. to Fri, 22. Jul. 2016

Department of Pharmaceutical Sciences, University of Milano

We like to invite you to a one-week hands-on workshop on methods and tools in rational drug design co-organized by the Department of Pharmaceutical Science and eChemInfo.

http://www.echeminfo.com/events/drug-design-euro-2016

This workshop will provide a set of stimulating lectures and group work sessions using state-of-the-art and emerging modelling techniques of relevance to chemists, life scientists and modellers working in rational drug design. Participants should return to their labs with new ideas, best practices and software experiences to maximise productivity in their own drug discovery research activities.

Main topics covered are: virtual screening, ligand-based and structure-based drug design, bio- and cheminformatics, molecular dynamics simulation, drug delivery modelling, systems biology and biotech drug design. The functionalities of tools developed in academic groups and from the main software providers will be explored based on tutorials and more important on case studies taken from ongoing research.

Use the “bring your own problems” option to directly apply your newly acquired knowledge to your own research, profit from specific advice by the experts and other participants and contribute to innovative approaches for all case studies.

Bursary Awards are available, deadline was extended until 31 March at http://www.echeminfo.com/bursary-awards

Early-bird reduced rates until 31 March

For further information and questions on these and other eChemInfo workshops, please visit http://www.echeminfo.com/events or contact us.

Alessandro Contini Thomas Exner
University of Milano Douglas Connect

--------------050006030408040504020907-- From owner-chemistry@ccl.net Thu Mar 17 18:59:00 2016 From: "Susi Lehtola susi.lehtola\a/alumni.helsinki.fi" To: CCL Subject: CCL:G: regarding excited state optimization Message-Id: <-52117-160317151746-31563-gXMCZzLqInrV/UxsagF+ow(~)server.ccl.net> X-Original-From: Susi Lehtola Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=utf-8; format=flowed Date: Thu, 17 Mar 2016 12:17:33 -0700 MIME-Version: 1.0 Sent to CCL by: Susi Lehtola [susi.lehtola . alumni.helsinki.fi] On 03/16/2016 11:19 PM, navjot navu1989mann(_)gmail.com wrote: > Respected sir, > I am working with vanadium oxide clusters. V4O10 cluster in its > ground state optimized by using TZVP/B3LYP in gaussian 09 suit of > program. Now, I want to optimize first excited state of V4O10 cluster. I > had already tried by using TDSCF and CIS but my job didn"t get converge. > Further by using this excited state i need to explore the PES for > reaction of V4O10 +C6H6. Please help to to give proper input for this > job.. I shall be very thankful for this act of kindness. I'm betting the reason why you get the convergence problems is that it's a transition metal oxide system. These tend to be extremely tricky due to strong correlation. Now, you're trying to model it with a single-reference method, which typically have a swath of local solutions for the ground state, and convergence is terribly poor. Also, because of the similarity of CIS to stability analysis, I bet you'd find negative excitation energies in the calculation. You might have much better luck getting the runs to converge using pure DFT, even just the LDA might be the most accurate functional for these systems... -- ----------------------------------------------------------------------- Mr. Susi Lehtola, PhD Chemist Postdoctoral Fellow susi.lehtola-.-alumni.helsinki.fi Lawrence Berkeley National Laboratory http://www.helsinki.fi/~jzlehtol USA ----------------------------------------------------------------------- From owner-chemistry@ccl.net Thu Mar 17 20:50:01 2016 From: "Dr. Robert Molt Jr. r.molt.chemical.physics*|*gmail.com" To: CCL Subject: CCL:G: regarding excited state optimization Message-Id: <-52118-160317204844-25798-u4+fHzOCz0Y1+GXNA4dF2A~!~server.ccl.net> X-Original-From: "Dr. Robert Molt Jr." Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=utf-8; format=flowed Date: Thu, 17 Mar 2016 20:48:38 -0400 MIME-Version: 1.0 Sent to CCL by: "Dr. Robert Molt Jr." [r.molt.chemical.physics!^!gmail.com] I echo everything Dr. Lehtola said. I would suggest the only way to get a real handle on this would be to do a MR-CI calculation. However, MR-CI calculations are difficult to do, and you should use a software well-suited to MR-CI calculations. This assumes you have some handle on the number of "active" electrons or the "right" determinants. I would speculate the number is quite high for such a system, but I suppose it depends on the specific V-O geometric arrangements. Regardless, it is a hard system. On 3/17/2016 3:17 PM, Susi Lehtola susi.lehtolaa/alumni.helsinki.fi wrote: > > Sent to CCL by: Susi Lehtola [susi.lehtola . alumni.helsinki.fi] > On 03/16/2016 11:19 PM, navjot navu1989mann(_)gmail.com wrote: >> Respected sir, >> I am working with vanadium oxide clusters. V4O10 cluster in its >> ground state optimized by using TZVP/B3LYP in gaussian 09 suit of >> program. Now, I want to optimize first excited state of V4O10 cluster. I >> had already tried by using TDSCF and CIS but my job didn"t get converge. >> Further by using this excited state i need to explore the PES for >> reaction of V4O10 +C6H6. Please help to to give proper input for this >> job.. I shall be very thankful for this act of kindness. > > I'm betting the reason why you get the convergence problems is that > it's a transition metal oxide system. These tend to be extremely > tricky due to strong correlation. > > Now, you're trying to model it with a single-reference method, which > typically have a swath of local solutions for the ground state, and > convergence is terribly poor. Also, because of the similarity of CIS > to stability analysis, I bet you'd find negative excitation energies > in the calculation. > > You might have much better luck getting the runs to converge using > pure DFT, even just the LDA might be the most accurate functional for > these systems...