E2. Can I generate a wave function using an all-electron method and then use pseudopotentials in CASINO?

You shouldn’t, see D1.a. If you generate all-electron orbitals, you should run all-electron QMC calculations. Notice that the scaling of all-electron QMC with atomic number is problematic, you should almost always use pseudopotentials to simulate everything but first-row atoms.

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Category: E: QMC questions

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