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12 votes
Accepted

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

The answer in part is that not all the elements up through $\ce{Xe}$ have (or had until fairly recently) a nonrelativistic correlation consistent basis set. Specifically, the alkali and alkaline earth ...
Tyberius's user avatar
  • 15.6k
5 votes

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

Like many others, the correlation consistent sets start from an MCHF (i.e. small CASSCF) ground state calculation. For Li and Be the MCHF ground state has S orbitals only, but there's also a low lying ...
Susi Lehtola's user avatar
  • 19.8k
4 votes
Accepted

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

They are often used as synonyms Schwerdtfeger's review paper "The Pseudopotential Approximation in Electronic Structure Theory" states that the two terms are used as synonyms in the ...
Nike Dattani - No Free Time's user avatar
1 vote

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

The OLCAO program can calculate XANES and it is open source. https://iopscience.iop.org/article/10.1088/0953-8984/21/10/104202 https://www.sciencedirect.com/science/article/abs/pii/S0921509306000189 ...
avwxd8's user avatar
  • 11

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