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MolSSI-BSE / basis_set_exchange

A repository for quantum chemistry basis sets
https://molssi-bse.github.io/basis_set_exchange/
BSD 3-Clause "New" or "Revised" License
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An error in the Lanl2DZ ECP of thallium #291

Open zorkzou opened 10 months ago

zorkzou commented 10 months ago

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.

susilehtola commented 10 months ago

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