From owner-chemistry@ccl.net Fri Feb 3 06:31:00 2017 From: "Kaushik Hatua kaushikhatua_._yahoo.in" To: CCL Subject: CCL: How to characterize tddft transition Message-Id: <-52620-170203053137-31028-z0HdzuVLT87FZQucGvgtuw]^[server.ccl.net> X-Original-From: Kaushik Hatua Content-Type: multipart/alternative; boundary="----=_Part_531117_879052146.1486117887021" Date: Fri, 3 Feb 2017 10:31:27 +0000 (UTC) MIME-Version: 1.0 Sent to CCL by: Kaushik Hatua [kaushikhatua/a\yahoo.in] ------=_Part_531117_879052146.1486117887021 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Dear allDuring a g09 tddft calculation we obtain the all necessary informat= ion such as transition energy, transition moment, oscillator strength and o= rbital composition. How can you assign the transition as valence transition= , charge transfer transition, Rydberg transition. All higher energy =C2=A0t= ransition accompanied by small oscillator strength are Rydberg transition??= ? Broad transition are valence transition??? Any help or reference would be= appreciable. By the way this is model system no experimental data is avail= able. Sent from Yahoo Mail on Android ------=_Part_531117_879052146.1486117887021 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: 7bit Dear all
During a g09 tddft calculation we obtain the all necessary information such as transition energy, transition moment, oscillator strength and orbital composition. How can you assign the transition as valence transition, charge transfer transition, Rydberg transition. All higher energy  transition accompanied by small oscillator strength are Rydberg transition??? Broad transition are valence transition??? Any help or reference would be appreciable. By the way this is model system no experimental data is available.

------=_Part_531117_879052146.1486117887021-- From owner-chemistry@ccl.net Fri Feb 3 11:39:00 2017 From: "Carles Bo cbo++iciq.es" To: CCL Subject: CCL:G: ioChem-BD: free user accounts and free downloads Message-Id: <-52621-170203105557-28372-4ckjb7FqCl7d0V3mq66nUQ[]server.ccl.net> X-Original-From: "Carles Bo" Date: Fri, 3 Feb 2017 10:55:56 -0500 Sent to CCL by: "Carles Bo" [cbo*|*iciq.es] Dear all, We are glad to announce that a new ioChem-BD instance http://www.iochem-bd.org is now running at the Barcelona Supercomputer Center (BSC-CNS) member of PRACE. This instance provides service to the computational and theoretical chemistry academic community worldwide, so it is open to you and you can apply for a free user account now. Note also that you can apply for an academic license and download the whole software package, and install and run your own instance at your institution. In a nutshell, ioChem-BD is a web platform that enables researchers to parse, organize, visualize, analyze and publish the results of computational research projects of chemical relevance. Besides central authentication services, the platform operates two modules: ioChem-CREATE: - is accessible through private user accounts. - organizes results of research projects. - parses Gaussian, ADF, VASP, Molcas, Turbomole and ORCA output files; any other code can be easily added. - has a Linux shell client for massive uploads. - visualizes geometries, vibrational frequencies, orbitals, spectra, etc ... - enables building Reaction Energy Profile graphs directly from raw data. - enriches data collections with metadata and additional information. - allows publishing selected data collections to the open-access BROWSE module with just one click. - generates DOIs for data collections. - provides secret links to embargoed collections submitted to reviewing process. - links a data collection with the published manuscript once accepted. ioChem-BROWSE: - is a public open-access website. - allows browsing collections published from CREATE. - visualizes geometries, vibrational frequencies, orbitals, spectra, etc ... - includes buttons to share data in social networks. In 2016, papers containg Supporting Information in the form of a DOI link to ioChem-BD repositories have been published in the following journals: JACS, ACS Central Sci., ACS Catal., J. Phys. Chem. C, Inorg. Chem., Organometallics, Angew. Chem. Int. Ed., ChemSusChem, Chem. Eur. J., Green Chem., Nature Mat., and Chem. Upload your result files and Publish them directly. Forget the tedious tasks and stop publishing unuseful Supporting Information PDF files. Visit http://www.iochem-bd.org and join us !!! ---------------------------------------------------------- www.11euco-tcc.org ---------------------------------------------------------- www.iochem-bd.org ---------------------------------------------------------- Prof. Carles Bo Institute of Chemical Research of Catalonia (ICIQ) Avda. Pasos Catalans, 16 43007 - Tarragona (Spain) Phone. Office:+34-977920201. Fax. +34 - 977920231 cbo..iciq.cat www.iciq.cat ---------------------------------------------------------- This message is intended for the addressee or its representative only. Any form of unauthorized use, publication, reproduction, copying or disclosure of the content of this e-mail is not permitted. If you are not the intended recipient of this e-mail message and its contents, please notify the sender immediately and delete this message and all its attachments subsequently.