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Update README.md
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kkly1995 authored Sep 19, 2022
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Expand Up @@ -9,3 +9,5 @@ pair_coeff 2 2 table full.table H_H 0.74
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where particle 1 represents lanthanum and particle 2 represents hydrogen in this case.

The lanthanum ECP used to calculate these energies is from Basis Set Exchange, and can be found [here](https://www.basissetexchange.org/basis/def2-qzvppd/format/nwchem/?version=1&elements=57).

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