H₂ Dimer Test¶

(Reference: tests/CI_test/VMC-H2)

This is the simplest test case, suitable for a quick sanity check.

System¶

• Molecule: H₂
• Bond length: 1.4 a.u.
• Basis: cc-pVDZ (or similar simple basis)

Workflow¶

1. VMC: Run a short VMC calculation.
2. Check Energy: The total energy should be approximately -1.17 a.u. (depending on the quality of the trial wavefunction).

Input Example¶

load molecule
   2
   H  1.0  0.0  0.0  0.0
   H  1.0  0.0  0.0  1.4
end

%module blocking_vmc
    vmc_nstep     10
    vmc_nblk      100
%endmodule