TURBOMOLE Users Forum

TURBOMOLE Modules => Ridft, Rdgrad, Dscf, Grad => Topic started by: Amin on June 23, 2023, 04:20:41 PM

Title: Trace(DS) from molden file generated by tm2molden
Post by: Amin on June 23, 2023, 04:20:41 PM

Hi there,

I have used tm2molden to generate molden file containing orbital information after running ridft.
When I try to calculate Tr(DS), I found that it is not exactly the number of electrons.
Could you provide any hints here？

I also tried to make $properties trace active to gain some information. But it didn't provide detailed information.

Title: Re: Trace(DS) from molden file generated by tm2molden
Post by: uwe on July 10, 2023, 07:22:01 PM

Hi,

there is a 'norm' option for tm2molden:

tm2molden -norm

which uses molden's way to normalize the molecular orbitals. The default is to use Turbomole's normalization.

Not sure if that is related to your problem, but just in case you are writing your own tools and scripts for post-processing tm2molden output, the -norm option might help.