CCL: All electron basis set for H2Te



 Sent to CCL by: Susi Lehtola [susi.lehtola^^alumni.helsinki.fi]
 On 1/21/19 10:49 PM, mo.fateh]_[yahoo.com mo.fateh]_[yahoo.com wrote:
 
 Dear Susi,
 
Thanks for this invaluable details, I really liked it. What do you think about this suggestion?
 
- aug-cc-pVTZ for H2O, H2S, and H2Se - mixed basis set for H2Te, where aug-cc-pVTZ-PP for Te-atom and aug-cc-pVTZ for H-atoms I have checked EMSL and I found that aug-cc-pVTZ-PP is not defined for H,
 O, and S-atoms
 
 Yes. I didn't say this explicitly, but the cc-pVXZ-PP basis sets for
 heavy atoms are designed to work with the cc-pVXZ sets for light atoms.
 You run the calculations exactly as if they were non-relativistic ones.
 What I also didn't mention in my initial mail is that although there
 aren't that many sets for quasirelativistic calculations, basis sets for
 fully relativistic i.e. four-component calculations do exist. The sets
 by Ken Dyall are available on the Dirac web site.
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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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