Author Topic: Electron configuration of palladium and platinum  (Read 4984 times)

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Offline ziand

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Electron configuration of palladium and platinum
« on: July 11, 2012, 16:23 »
The electron configuations of palladium and platinum from the manual are
[Kr]4d105s0 and [Xe]4f145d106s0.

The valence configurations from the manual are
4d105s0 and 6s15d9.

However, doing
print LDABasis.Palladium_DoubleZetaPolarized._serialize() and
print LDABasis.Platinum_DoubleZetaPolarized._serialize() gives
4d95s1 and 6s05d10

What is right? Does it matter (should only have an impact at the beginning of an SCF-cycle)?

Offline kstokbro

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Re: Electron configuration of palladium and platinum
« Reply #1 on: July 12, 2012, 08:16 »
It does not matter, it is only used for defining a reference density, the part added to the electron difference density and the starting guess for the SCF.
As a test, you can change the configuration of the basis set, and see that it does not change the result.