Questions tagged [heavy-elements]

Questions related to the heavier elements in the periodic table wrt materials modeling.

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3 votes
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What is the difference, if any, between an effective core potential (ECP) and a pseudopotential?

I've used these terms interchangeably for a while, but have noticed that in PySCF they are separate attributes. Are there any crucial differences between an effective core potential (ECP) and a ...
jjgoings's user avatar
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7 votes
1 answer

XANES simulation software/code besides FEFF for Pt L3 edge?

I need to generate the XANES region spectra of the Pt L3 edge of a theoretical Pt6 crystal with adsorbed atoms/molecules, such as $\ce{Pt(H^*), Pt(O^*), Pt(OH^*),Pt(CO^*)}$. It is for generating ...
quantum.puppy's user avatar
21 votes
2 answers

Why were no correlation consistent basis sets for potassium contracted for a non-relativistic Hamiltonian?

On basis set exchange, the only correlation consistent (cc) basis sets for potassium, are relativistic (labelled by X2C). Very recently (I consider 2017 quite recent, because most Dunning basis sets ...
Nike Dattani's user avatar
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