From owner-chemistry@ccl.net Thu May 30 12:18:00 2013 From: "Radhika Narayanan nair radhika.narayanan.n^gmail.com" To: CCL Subject: CCL: How to analyse Esigma,Epi, Eprep-ADF fragment analysis Message-Id: <-48750-130530035300-26727-bvNxekP5mXUoFpr+u4/7vQ:_:server.ccl.net> X-Original-From: "Radhika Narayanan nair" Date: Thu, 30 May 2013 03:52:59 -0400 Sent to CCL by: "Radhika Narayanan nair" [radhika.narayanan.n|,|gmail.com] Dear all, I am dealing with metal N-heterocyclic carbene complexes.I have problem with analyzing Esigma,Epi, Eprep from ADF fragment results.Can you please suggest me how to analyze these values from the output file. Thanks in advance. Sincerely, Radhika.N From owner-chemistry@ccl.net Thu May 30 16:20:00 2013 From: "Marc raupach[#]students.uni-marburg.de" To: CCL Subject: CCL: How to analyse Esigma,Epi, Eprep-ADF fragment analysis Message-Id: <-48751-130530131713-9337-KFqFRi/OvzRpJUdgUsMRBw,server.ccl.net> X-Original-From: Marc Content-Type: multipart/alternative; boundary="----WHNMWQCSVVS8WD9ODYU21FYOEOV0T3" Date: Thu, 30 May 2013 19:16:54 +0200 MIME-Version: 1.0 Sent to CCL by: Marc [raupach++students.uni-marburg.de] ------WHNMWQCSVVS8WD9ODYU21FYOEOV0T3 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit Hi, I assume that you performed an EDA of an arbitrary decomposition of your complex. So by chosing a compatible point symmetry group the program automatically separates the orbital interaction term into contributions of the irreducible representations. You can try an ETS-NOCV too. Here you can visualise the deformation densities, which then can be assigned to a sigma or pi symmetric bonding interaction. For the preparation energy you have to optimise the structures of your fragments. The energy difference between the relaxed and unrelaxed fragments is the preparation energy. I hope that will help you. Marc "Radhika Narayanan nair radhika.narayanan.n^gmail.com" schrieb: > >Sent to CCL by: "Radhika Narayanan nair" >[radhika.narayanan.n|,|gmail.com] >Dear all, >I am dealing with metal N-heterocyclic carbene complexes.I have problem >with analyzing Esigma,Epi, Eprep from ADF fragment results.Can you >please suggest me how to analyze these values from the output file. >Thanks in advance. >Sincerely, >Radhika.N>To recover the email address of the author of the message, please >change-- Diese Nachricht wurde von meinem Android-Mobiltelefon mit K-9 Mail gesendet. ------WHNMWQCSVVS8WD9ODYU21FYOEOV0T3 Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: 8bit Hi,

I assume that you performed an EDA of an arbitrary decomposition of your complex. So by chosing a compatible point symmetry group the program automatically separates the orbital interaction term into contributions of the irreducible representations.

You can try an ETS-NOCV too. Here you can visualise the deformation densities, which then can be assigned to a sigma or pi symmetric bonding interaction.

For the preparation energy you have to optimise the structures of your fragments. The energy difference between the relaxed and unrelaxed fragments is the preparation energy.

I hope that will help you.
Marc



"Radhika Narayanan nair radhika.narayanan.n^gmail.com" <owner-chemistry_-_ccl.net> schrieb:

Sent to CCL by: "Radhika Narayanan nair" [radhika.narayanan.n|,|gmail.com]
Dear all,
I am dealing with metal N-heterocyclic carbene complexes.I have problem with analyzing Esigma,Epi, Eprep from ADF fragment results.Can you please suggest me how to analyze these values from the output file.
Thanks in advance.
Sincerely,
Radhika.N




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Diese Nachricht wurde von meinem Android-Mobiltelefon mit K-9 Mail gesendet. ------WHNMWQCSVVS8WD9ODYU21FYOEOV0T3-- From owner-chemistry@ccl.net Thu May 30 19:09:00 2013 From: "Mathew D Halls Mat.Halls__schrodinger.com" To: CCL Subject: CCL: Schrdinger's Materials Science Suite 1.0 is released Message-Id: <-48752-130530190818-18289-3pQONdqB7N1etahMbeXfJw{}server.ccl.net> X-Original-From: "Mathew D Halls" Date: Thu, 30 May 2013 19:08:16 -0400 Sent to CCL by: "Mathew D Halls" [Mat.Halls#,#schrodinger.com] Dear Colleague, Im pleased to announce the debut of Schrdinger's Materials Science Suite providing versatile and powerful tools for the analysis and optimization of chemical systems through atomic-scale simulation. The Materials Science Suite delivers innovative, robust, and scientifically validated molecular modeling and simulation methods through an easy-to-use and intuitive interface. Some highlights include: * High-performance first-principles calculations in gas phase and in solution * Classical simulations with implicit or explicit solvents * Organometallic complex builders and chemical library enumeration * Virtual screening on intrinsic properties and energetics * Property based panels and workflows for applications such as organic semiconductors and reactive precursors * Vibrational and electronic spectra for complex systems * Reliable properties for transition metal containing systems * Custom scripting through an extensive Python API * GUI designed to streamline complex workflows * Plotting, visual data mining and filtering within a unified graphical user interface that serves all computations Please visit our web site to learn more about the Materials Science Suite 1.0. http://www.schrodinger.com/productsuite/3/ We are excited about the Materials Science Suite and look forward to discussing with you the impact that our tools can have on your research. Best regards, Mathew D. Halls, Ph.D. Director of Materials Science