TURBOMOLE Users Forum

TURBOMOLE Modules => Escf and Egrad => Topic started by: cdicker2 on August 25, 2020, 06:44:11 PM

Title: escf for open-shell
Post by: cdicker2 on August 25, 2020, 06:44:11 PM

Hi,
Does turbomole v6.6 support escf for open-shell systems?  If not, does any version?

And if not, can I use the two-component SO included in v6.6 (soghf) when performing spin flip single point calculations?

Title: Re: escf for open-shell
Post by: uwe on August 26, 2020, 11:47:28 AM

Hello,

the 6.6 version from June 2014 can be used for open shell systems using escf (use $scfinstab urpa for unrestricted TDDFT calculations, check the documentation), two-component TDDFT calculations are also possible as this was one of the new features of the 6.6 release.

Title: Re: escf for open-shell
Post by: cdicker2 on August 27, 2020, 01:18:33 AM

Thank you!  I am currently using stuttgart ecp with def2-TZVPP basis set for an f transition.  Is this sufficient?  I read in the manual it recommends 2-c ECPs for scf?

I am noticing the scf energy when there is 1 alpha electron vs . scf energy when there is 1 beta electron are very close in energy.  For Yb+3 I would have expected larger difference, around 1.3 eV.  Does the spin-orbit operator not capture this in Turbomole or am I choosing the incorrect basis set?