From owner-chemistry@ccl.net Thu Mar 18 10:20:00 2021 From: "Carmine Morgillo c.morgillo ~~ dundee.ac.uk" To: CCL Subject: CCL:G: Giao and SpinSpin output difference in G16 Message-Id: <-54293-210318073724-18613-gVfx5WnPZhB4Fzyn9RFR8g..server.ccl.net> X-Original-From: "Carmine Morgillo" Date: Thu, 18 Mar 2021 07:37:22 -0400 Sent to CCL by: "Carmine Morgillo" [c.morgillo]|[dundee.ac.uk] Hi CCLers, I am using NMR(Giao) calculations on optimized conformers in Gaussian16. I have noticed some tiny differences in the shielding tensors output when calculating J-couplings NMR(Giao,SpinSpin). I am wondering if there are any explanations for this behavior - the input coords are the same(!) File headers: # b3lyp/6-311+G(2d,p) nmr guess=read geom=check integral(ultrafinegrid) scrf= (iefpcm,read,solvent=chloroform) # b3lyp/6-311+G(2d,p) nmr(giao,spinspin) guess=read geom=check integral(ultrafinegrid) scrf=(iefpcm,read,solvent=chloroform) Results: For example, C3 144.4537 (giao) and 144.4347 (giao,spinspin) H12 30.2770 (giao) and 30.2758 (giao,spinspin) Many thanks, Carmine From owner-chemistry@ccl.net Thu Mar 18 12:35:01 2021 From: "Marcel Swart marcel.swart*|*gmail.com" To: CCL Subject: CCL: Second QBtopIC: March 31, 16.30h (CEST) Message-Id: <-54294-210318123201-28674-TuVa7eF5Yi+Sr6csXrethw * server.ccl.net> X-Original-From: "Marcel Swart" Date: Thu, 18 Mar 2021 12:32:00 -0400 Sent to CCL by: "Marcel Swart" [marcel.swart{:}gmail.com] Dear colleague, we are pleased to announce the second QBtopIC session on March 31st from 4:30 pm CEST: Rob Deeth has invited Paul Walton and Frank Neese for a discussion on ligand field theory, a topic that will probably be of interest to many. To register, please follow this link: http://bit.ly/QBtopIC2 You will receive an e-mail with a Zoom link approximately 24 hours before the event. You can put forward your questions or comments by emailing Rob Deeth (R.J.Deeth_+_warwick.ac.uk) anytime before the session, or you can ask questions or post comments during the session through the Zoom chat function. QBtopIC Series The QBtopIC series is a new activity of the QBIC Society. In these panel meetings, a discussion leader speaks with a number of invited experts on a topic that is of interest to the wider QBIC community and takes questions from the audience. In total the QBtopIC discussions should take 60-90 minutes. Each meeting starts with a general introduction of the topic by the discussion leader (ca. 10 minutes), followed by short statements (ca. 5 minutes) by the invited experts to highlight specific aspects. The remainder of the meeting is intended as a general discussion between the panel members with questions from the audience. The QBIC Society plans to organise QBtopIC meetings on a monthly basis. If you have a topic in mind or an expert you would like to hear, please contact Vera Krewald via e-mail. The QBIC Society The Quantum BioInorganic Chemistry Society was founded in 2018 with the purpose of bringing together scientists from academia and industry who are working in the broad fields of theoretical and computational inorganic, bioinorganic, and biological chemistry. Our aim is to encourage, support, and promote all aspects of research and knowledge exchange in these areas of science. Among the activities of the QBIC Society are the organization of regular international scientific meetings, the support of summer/winter schools targeted at young scientists, and the coordination of networking actions. The QBIC Society plays a key role in connecting the international community of computational chemists that are active in method development or applications within the scope of inorganic and bioinorganic chemistry. Application for membership is open to any individual from all over the world: http://qbicsoc.org/membership.html Marcel Swart ICREA Research Professor at University of Girona Director of Institut de Qumica Computacional i Catlisi Univ. Girona, Campus Montilivi (Cincies) c/ M.A. Capmany 69 17003 Girona, Spain www.marcelswart.eu marcel.swart_+_gmail.com vCard addressbook://www.marcelswart.eu/MSwart.vcf