I'd like to do EDA studies on C(s) symmetric molecules with two different ligands coordinating to a single atom. How do I define the orientation of the p-orbitals of the central atom. I have placed the central atom in the origin of the coordination systems, but still the px and py orbitals are not orientated along the x and y axes. How can I define this to set up the right occupation of the central atom?
Dear Gessner,
You don't need to define the orientation of the p-orbitals of the central atom. Performing an EDA calculation is nothing but get the (electrostatic, orbital and pauli repellent) energies. So, I think the calculation can be carried out smoothly that is ok.
I guess that the EDA study is a open-shell calculation, so you can use the keyword “fragoccupations” to define unpaired electrons of the central atom, and each fragments must be cancel the symmetry using “nosym” keyword.
see http://www.scm.com/Doc/Doc2014/ADF/Examples/page149.html#index EDA_meta_gga_hybrid
Good Luck!
Hi Viktoria,
Sorry I missed this one. Best to contact us at [email protected] (or the ADF mailing list, twitter, linkdedIN .... ).
C(S) symmetry can help with EDA to differentiate between different orbital interactions You can (re)define your orientation to set the mirror plane. Let us know if you need help.
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