WIP: Implement def2-mTZVP and def2-mTZVPP #197
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susilehtola
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Wait, wasn't this done in #276 ? I guess we might still be missing the ECPs? |
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fwiw, I followed the BSE manipulations in #152, left out Fluorine (that has the weird ECP), and added the r2scan3c basis set to psi4 in psi4/psi4#2842, and confirmed numbers matched up vs a program for which the ref paper provided a basis set file. |
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Closes #151 and #152.
Still WIP due to #195; part of the necessary ECPs are missing