TURBOMOLE Modules > Escf and Egrad
escf for open-shell
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cdicker2:
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?
uwe:
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.
cdicker2:
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?
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