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9:21 PM
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Q: Effective core potential (ECP) calculations

NPHAI'm setting up a simple Hartree-Fock problem in pyscf with ECPs to test things out. However, the numbers I get do not make sense to me as the energies are very different. I have never used ECPs before so I don't know exactly what to expect. Here is my code and outputs. Without ECPs (using sto-3g)...

 

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