TURBOMOLE Users Forum

Forum General => Miscellaneous => Topic started by: golden on March 21, 2012, 02:03:09 PM

Title: how to determine the symmetry of the total wave function
Post by: golden on March 21, 2012, 02:03:09 PM

Dear All,
   I started my calculation with S6 symmetry and optimized the geometry, and the eiger would give me the symmetry of the corresponding orbital symmetries. (eg,eu,au,eu)

   But is there any way to determine the symmetry of the ground state or the symmetry of the total wave function? As I know it's S6 but is there any way to look at the additional information in the output file? or any keywords?

thanks

Title: Re: how to determine the symmetry of the total wave function
Post by: JakubV on September 06, 2016, 02:52:33 PM

Hello,

in case you work with DFT or SCF, you can get the total wave-function symmetry from the multiplication table of irreps of the respective point group. Closed shells (by shell, I mean all MOs of the same energy, of course) should give only the totally symmetric repre, so doing this manually might be feasible. But I would hope for some script which would do that. In case of the excited states, Turbomole inform about the symmetry, but for the ground state, I also had problem to find it in output.

In case, the wave-function consists of more Slater determinants, one may chose one determinant and in case more possible symmetries will result from him (product of two irreps might be reducible), one might look whether there is or is not linear combination of determinants with only one symmetry (it should be).

Best regards,
Jakub