TURBOMOLE Users Forum

Forum General => Miscellaneous => Topic started by: antti_karttunen on November 27, 2007, 10:06:09 AM

Title: def-type basis sets for Ga-Kr with sk-rsc-10-mdf
Post by: antti_karttunen on November 27, 2007, 10:06:09 AM

Hello,

does anybody in the TURBOMOLE group have plans to create "def2-type" SV/TZV/QZV-basis sets for elements Ga-Kr using the sk-rsc-10-mdf ECP (10 core electrons described by ECP)? The cc-pVDZ-PP and larger basis sets currently available for those elements with the sk-rsc-10-mdf ECP are not very optimal for performance. A segmented basis set in combination with the 10-electron ECP would be useful for calculations with hundreds of Ga-Kr atoms.