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An error in the Lanl2DZ ECP of thallium #291

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zorkzou opened this issue Dec 8, 2023 · 1 comment

zorkzou commented Dec 8, 2023

Hi,

I found a p-g pseudopotential is a little different from the one in Gaussian.

2 0.9512915 16.4655317

Gaussian:
2 0.9812915 16.4655317

According to the reference (J. Chem. Phys. 82, 284, 1985, Table III), the latter one is correct.

Contributor

susilehtola commented Dec 10, 2023

Might be good to check other elements as well...

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