| 10:46:11 AM PDT - Thu, Sep 22nd 2011 |
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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 amDear 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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