Author Topic: Heavy elements and relativistic effects  (Read 32 times)

JakubV

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Heavy elements and relativistic effects
« on: April 05, 2021, 03:44:19 PM »
Dear Turbomole Users,

first I would like to apologize if this question was already asked in any variant or is easy to find an answer in the Reference book to TM.

I wonder about possibilities to reach the edge of the periodic table of elements (or to go slightly over) in Turbomole.
I see in TM 7.1 which I have now easy access to in "basen" files the heaviest element supported is Lr with Z = 103.

But I would wish to use TM 7.1 for example for NSgHFI chiral molecule optimization. What is the best way to do that?
I would be ok with scalar quasirelativistic calculation with some ECP and basis set found elsewhere in the literature (spin-orbit 2c-ECP are in general also supported, so that might be another step)

Maybe I could import them under file "sg" into basen directory and just run TM, but will be that element label recognized?
Or I will have to define the molecule with, let's say "Lr", important Seaborgium basis set under a new name to "lr" file in basen and change proton number of given atom (labelled "Lr") to Z = 106 (as Seaborgium has) and also change the number of electrons to get desired electroneutral molecule.

Could you recommend some better way or comment on the limits of TM with reaching superheavy elements? I suppose that for even heavier elements, quasirelativistic methods might be less accurate and I should use DHK.

Best regards,
JakubV
« Last Edit: April 18, 2021, 01:54:32 AM by JakubV »