From owner-chemistry _-at-_)ccl.net Tue Jan 22 15:43:00 2019 From: "Susi Lehtola susi.lehtola+*+alumni.helsinki.fi" To: CCL Subject: CCL: All electron basis set for H2Te Message-Id: <-53595-190122154113-32336-CIuap1p4+2HjH+sF2M3uKA ~ 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: Tue, 22 Jan 2019 22:41:03 +0200 MIME-Version: 1.0 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. -- ------------------------------------------------------------------ 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/ ------------------------------------------------------------------