From owner-chemistry ^%at%^ ccl.net Thu May 25 12:59:01 2023 From: "Fedor Goumans goumans##scm.com" To: CCL Subject: CCL:G: Best DFT functional in Gaussian 16 for Fe complexes Message-Id: <-54929-230525095858-30147-51JRAxxp+zo/CPmcgb/fdQ[-]server.ccl.net> X-Original-From: Fedor Goumans Content-Language: en-US Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=UTF-8; format=flowed Date: Thu, 25 May 2023 15:55:25 +0200 MIME-Version: 1.0 Sent to CCL by: Fedor Goumans [goumans#,#scm.com] Dear Jonathan, Here is a recent paper recommending the S12g functional: https://onlinelibrary.wiley.com/doi/10.1002/qua.26121 However, I don't think that's implemented in Gaussian. So you may try the BP86 functional instead, with D3 dispersion corrections. You may want to think about basis sets as well! https://pubs.acs.org/doi/10.1021/jp803441m Hope this helps, Fedor On 25/05/2023 15:02, Jonathan E Stevens stevenje/audmercy.edu wrote: > Sent to CCL by: "Jonathan E Stevens" [stevenje^udmercy.edu] > Hi, > I would like to try running DFT calculations for organic complexes of Fe3+. > Can anyone recommend the best functional for this in Gaussian 16? > Many thanks, > > Jonathan Stevens > University of Detroit Mercy, Chemistry and Biochemistry > stevenje(~)udmercy.edu-- Dr. T. P. M. (Fedor) Goumans Chief Customer Officer Software for Chemistry & Materials BV De Boelelaan 1083 1081 HV Amsterdam, The Netherlands T +31 20 598 7625 https://www.scm.com https://twitter.com/SCM_Amsterdam https://www.linkedin.com/company/software-for-chemistry-&-materials