From owner-chemistry@ccl.net Mon Aug 27 10:07:00 2018 From: "Frank Jensen frj.:.chem.au.dk" To: CCL Subject: CCL: relativistic and segmented basis set for Iodine Message-Id: <-53444-180827080404-22085-r6xiknkCUhEj704ol+uRNA:_:server.ccl.net> X-Original-From: Frank Jensen Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Mon, 27 Aug 2018 12:03:55 +0000 MIME-Version: 1.0 Sent to CCL by: Frank Jensen [frj]-[chem.au.dk] Any general contracted basis set can also be considered as a segmented one, if one is willing to duplicate primitive functions as many times as required. You should be able to run any general contracted basis set, at the price of some additional computational overhead. Frank -----Original Message----- > From: owner-chemistry+frj==chem.au.dk|ccl.net On Behalf Of SOUMITRA MANNA mannas.973|gmail.com Sent: 26. august 2018 22:49 To: Frank Jensen Subject: CCL: relativistic and segmented basis set for Iodine Sent to CCL by: "SOUMITRA MANNA" [mannas.973{}gmail.com] Dear all, I am doing some gradient and non-adiabatic coupling calculations for an iodine containing molecule, in Molpro. Molpro's default gradient program (CADPAC) supports only segmented basis. So I looked into the Turbomole basis library for the segmented def2-XVZP (X=T,Q) family of bases (with ECP). However they produce very poor results for the spin-orbit splitting which is very prominent in I. Can anyone please suggest me a basis set for Iodine which is segmented as well as good for spin-orbit calculation ? Thanks in advance. Best, Soumitra Manna Email- mannas.973(-)gmail.comhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt From owner-chemistry@ccl.net Mon Aug 27 10:42:00 2018 From: "Uwe Huniar huniar^_^cosmologic.de" To: CCL Subject: CCL: relativistic and segmented basis set for Iodine Message-Id: <-53445-180827091323-27011-tcVvgveEkyQWMrPBBYS+vQ~~server.ccl.net> X-Original-From: Uwe Huniar Content-Language: en-US Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=utf-8; format=flowed Date: Mon, 27 Aug 2018 15:13:08 +0200 MIME-Version: 1.0 Sent to CCL by: Uwe Huniar [huniar^^^cosmologic.de] Hello, choose a dhf-XZVP-2c basis set from the Turbomole basis set library for a basis set including ECPs, or an x2c-XZVPall-2c basis set for an all-electron basis set. Both are suitable for two-component calculations as they are needed for spin-orbit coupling. If you use the basis set library given below, it is possible to download the basis set directly in Molpro format. References: library: https://cosmologic-services.de/basis-sets/basissets.php dhf-XZVP-2c: F. Weigend, A. Baldes; J. Chem. Phys. 133, 174102 (2010), https://doi.org/10.1063/1.3495681 x2c-XZVPall-2c: P. Pollak, F. Weigend, J. Chem. Theory Comput. 2017, 13 (8), 3696-3705, https://pubs.acs.org/doi/abs/10.1021/acs.jctc.7b00593 Regards, Uwe On 26.08.2018 22:48, SOUMITRA MANNA mannas.973|gmail.com wrote: > Sent to CCL by: "SOUMITRA MANNA" [mannas.973{}gmail.com] > Dear all, > > I am doing some gradient and non-adiabatic coupling calculations for an iodine containing molecule, in Molpro. Molpro's default gradient program (CADPAC) supports only segmented basis. So I looked into the Turbomole basis library for the segmented def2-XVZP (X=T,Q) family of bases (with ECP). However they produce very poor results for the spin-orbit splitting which is very prominent in I. Can anyone please suggest me a basis set for Iodine which is segmented as well as good for spin-orbit calculation ? > > Thanks in advance. > > Best, > > Soumitra Manna > > Email- mannas.973(-)gmail.com> > > -- -------------------- Dr. Uwe Huniar COSMOlogic GmbH & Co. KG Imbacher Weg 46 D-51379 Leverkusen, Germany phone +49-2171-363668 fax +49-2171-731689 e-mail turbomole!A!cosmologic.de web www.cosmologic.de HRA 20653 Amtsgericht Koeln, GF: Dr. Andreas Klamt Komplementaer: COSMOlogic Verwaltungs GmbH HRB 49501 Amtsgericht Koeln, GF: Dr. Andreas Klamt From owner-chemistry@ccl.net Mon Aug 27 23:40:00 2018 From: "Aromaticity aromaticity2018%%gmail.com" To: CCL Subject: CCL: Aromaticity2018 conference Message-Id: <-53446-180827225933-19845-Zb3s4Ea0gbZ+IqK9/J4Jlg() server.ccl.net> X-Original-From: "Aromaticity " Date: Mon, 27 Aug 2018 22:59:30 -0400 Sent to CCL by: "Aromaticity " [aromaticity2018(0)gmail.com] We are pleased to invite you to submit proposals for poster presentations for the Aromaticity2018 conference, to be held in Riviera Maya, Mexico, on November 28th - December 1st, 2018 at the Hotel Barcel Maya Deluxe. Approximately, 50 speakers will attend at this conference, theorists and experimentalists, who discuss all aspects of one of the most important concepts in Chemistry Aromaticity, in order to provide the basis for an updated and more comprehensive IUPAC definition of this concept. Some lectures included contributions from: Prof. Roald Hoffmann (Cornell University) Prof. Dirk Guldi (University of Erlangen-Nrnberg) Prof. Matthias Bickelhaupt (Vrije Universiteit Amsterdam) Prof. Anastassia Alexandrova (UCLA) Prof. Lawrence T. Scott (University of Nevada) Prof. Norihiro Tokitoh (Kyoto University) Prof. Lechoslaw Latos-Grayski (University of Wrocaw) Prof. Marina Petrukhina (University of Albany) The complete list of speakers can be found in the following link: https://www.theochemmerida.org/speakers For more details on the event, please visit the conference website: https://www.theochemmerida.org/aromaticity2018 We look forward to seeing you present your latest findings and ideas at Aromaticity2018 in the Riviera Maya. Best wishes, Prof. Gabriel Merino Cinvestav Mrida Mxico Prof. Miquel Sol Universitat de Girona Spain Henrik Ottosson Uppsala Universitet Sweden