Author Topic: all-electron calculations on actinides in Turbomole  (Read 139 times)


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all-electron calculations on actinides in Turbomole
« on: July 28, 2023, 12:32:26 PM »
Dear Users,

I have been calculating actinide systems using the standard 60e ECP but would now like to run an all-electron single-point energy calculation too. I see that the DKH and ZORA Hamiltonian, I see that DKH is implemented by using $soghf but I am not sure how to set up these calculations with the basis sets available in Turbomole. If I attempt to use the SARC-ZORA basis set from basis set exchange there is no EHT data, if I attempt to use the SARC-DKH2 basis set then in define I am asked if I want to supply the 60e ECP and then when I say no define fails.

I could not find a tutorial or much in the manual about how to set up calculations like this. Could you please share a step-by-step method to set up an all-electron relativistic single point using the DKH Hamiltonian for actinide systems?