vibeqc.run_wb97x_d

vibeqc.run_wb97x_d(mol, basis, options=None, *, output=None)[source]

ωB97X-D (Chai & Head-Gordon, Phys. Chem. Chem. Phys. 10, 6615 (2008)) — the full functional, XC + dispersion.

ωB97X-D is a range-separated hybrid GGA (libxc XC_HYB_GGA_XC_WB97X_D) carrying an intrinsic empirical dispersion correction of the older “DFT-D2” family. The two pieces are independent — the dispersion is a geometry-only additive term with no SCF coupling — so this dispatcher:

  1. runs the range-separated-hybrid SCF (run_rks for a closed-shell system, run_uks for open-shell, picked from mol.multiplicity()) with functional="wb97x-d";

  2. computes the Chai-Head-Gordon dispersion (vibeqc.compute_chg_dispersion());

  3. returns a WB97XDResult with e_total = scf.energy + dispersion.energy.

Range-separated hybrids run via direct SCF (the erf-attenuated exchange is built on the fly); density_fit is not supported and raises inside the SCF step.

Parameters:

  • mol (Molecule, BasisSet) – The molecular system. Closed- or open-shell.

  • basis (Molecule, BasisSet) – The molecular system. Closed- or open-shell.

  • options (RKSOptions or UKSOptions, optional) – Options for the SCF step. The functional field is overridden with "wb97x-d". If None, a default is created matching the system’s shell type. For open-shell ωB97X-D on orbital-near-degenerate radicals a level shift (options.level_shift ≈ 0.5) may be needed — see the ωB97X note in docs/user_guide/functionals.md.

Return type:

WB97XDResult