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LiH Benchmark

Lithium Hydride (LiH) is a standard system for testing all-electron QMC calculations.

System

  • Molecule: LiH
  • Bond length: 3.015 a.u.
  • All-electron (no ECPs).

Workflow

  1. Cusp Correction: Since this is an all-electron calculation, ensure that the electron-nucleus cusp conditions are satisfied.
  2. VMC & DMC: Run both VMC and DMC.
  3. Accuracy: Compare the DMC energy to the exact non-relativistic energy (-8.0705 a.u.).