QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: ziand on July 11, 2012, 16:23

Title: Electron configuration of palladium and platinum
Post by: ziand 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)?

Title: Re: Electron configuration of palladium and platinum
Post by: kstokbro 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.