TURBOMOLE Users Forum

TURBOMOLE Modules => Escf and Egrad => Topic started by: martijn on October 12, 2023, 05:40:02 PM

Title: -2c cbas auxiliary basis-sets
Post by: martijn on October 12, 2023, 05:40:02 PM

Hi,

When we want to run GW calculations with spin-orbit coupling using say a def2-SVP-2c basis-set can we use a normal def2-SVP, i.e. without -2c, basis-set for the cbas auxiliary basis-set? I guess this is suggested in the manual in these two sentences "RI-J and RI-JK auxiliary basis sets are the same for dhf and def2 bases. Moreover, they are of sufficient flexibility for two-component treatments and provided automatically upon request". For the elements we're interested in at least there seem to be no -2c auxiliary basis-sets.

Thanks,

Martijn

Title: Re: -2c cbas auxiliary basis-sets
Post by: yannickf on December 23, 2023, 11:44:04 AM

Dear Martijn,

You have probably already figured out that it works. But for future readers: For 2c ECP calculations, you can only use the dhf-type basis sets. You can use the standard auxiliary basis sets, i.e. without the -2c suffix. This is sufficient for the RI-J part and should also work rather well for RI-K. The same holds for relativistic all-electron calculations. Of course, tailored 2c cbas would be advantageous. So, we are working on that.

You can also confirm the results with analytical integrals or using a very large even-tempered reference basis set.

Best,

Yannick