CCL: All electron basis set for H2Te

 Sent to CCL by: Susi Lehtola [susi.lehtola^^]
 On 1/21/19 10:49 PM, mo.fateh]_[ mo.fateh]_[ 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.
 Mr. Susi Lehtola, PhD             Junior Fellow, Adjunct Professor
 susi.lehtola,,   University of Helsinki     Finland
 Susi Lehtola, dosentti, FT        tutkijatohtori
 susi.lehtola,,   Helsingin yliopisto