diff --git a/tables/README.md b/tables/README.md index 321a046..80b1ded 100644 --- a/tables/README.md +++ b/tables/README.md @@ -9,3 +9,5 @@ pair_coeff 2 2 table full.table H_H 0.74 ``` 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).