From owner-chemistry@ccl.net Thu Jul 11 06:52:00 2019 From: "Susi Lehtola susi.lehtola!^!alumni.helsinki.fi" To: CCL Subject: CCL:G: How to add polarization and diffuse functions to SDD in Gaussian 09? Message-Id: <-53790-190711062325-16358-s3hrwNSm4GrcXcwn+fHAaw[#]server.ccl.net> X-Original-From: Susi Lehtola Content-Language: en-US Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=utf-8; format=flowed Date: Thu, 11 Jul 2019 13:23:13 +0300 MIME-Version: 1.0 Sent to CCL by: Susi Lehtola [susi.lehtola!A!alumni.helsinki.fi] On 7/11/19 12:21 AM, Mo Fateh mo.fateh-x-yahoo.com wrote: > > Sent to CCL by: "Mo Fateh" [mo.fateh{}yahoo.com] Dear CCL membetrs, > > How to add polarization and diffuse functions to SDD in Gaussian 09? > I have checked these website but I couldnot find a solution for this > severe problem. Instead of SDD you can use e.g. the Karlsruhe def2 basis sets which come at several levels of precision, including polarization and diffuse functions, which are available out-of-the-box in Gaussian, e.g. def2svp for split-valence polarization, def2tzvp for triple-zeta valence polarization, and def2qzvp for quadruple-zeta valence polarization. (The diffuse sets you may have to download from basissetexchange.org) -- ------------------------------------------------------------------ Mr. Susi Lehtola, PhD Junior Fellow, Adjunct Professor susi.lehtola-$-alumni.helsinki.fi University of Helsinki http://susilehtola.github.io/ Finland ------------------------------------------------------------------ Susi Lehtola, dosentti, FT tutkijatohtori susi.lehtola-$-alumni.helsinki.fi Helsingin yliopisto http://susilehtola.github.io/ ------------------------------------------------------------------