CCL:G: How to add polarization and diffuse functions to SDD in Gaussian 09?



 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)
 --
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 Mr. Susi Lehtola, PhD             Junior Fellow, Adjunct Professor
 susi.lehtola-$-alumni.helsinki.fi   University of Helsinki
 http://susilehtola.github.io/     Finland
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 Susi Lehtola, dosentti, FT        tutkijatohtori
 susi.lehtola-$-alumni.helsinki.fi   Helsingin yliopisto
 http://susilehtola.github.io/
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