ZORA and ECP

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Dear all,

I have accidentally run a calculation where I used ECP and ZORA at the same time. Is this combination allowed from a physical point of view ? Or would it just lead to spurious results ?

  • Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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It could lead to double counting of relativistic effects as the ECP effectively incorporates the expansion and contraction of valence orbitals.

Bert

Quote: Sep 22nd 10:45 am
Dear all,

I have accidentally run a calculation where I used ECP and ZORA at the same time. Is this combination allowed from a physical point of view ? Or would it just lead to spurious results ?[/quote]


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