vibeqc.WB97XDResult¶

class vibeqc.WB97XDResult(scf, dispersion, e_total)[source]¶

Bases: object

Result of an ωB97X-D run: the range-separated-hybrid SCF result, the Chai-Head-Gordon empirical dispersion correction, and the combined total energy.

scf¶

The converged ωB97X-D range-separated-hybrid SCF step (the libxc XC_HYB_GGA_XC_WB97X_D functional). RKSResult for a closed-shell system, UKSResult for open-shell.

Type:: RKSResult or UKSResult

dispersion¶

The Chai-Head-Gordon (“-D”) dispersion correction. Exposes .energy (Hartree) and .gradient.

Type:: DispersionResult

e_total¶

Published ωB97X-D total energy (Hartree): scf.energy + dispersion.energy.

Type:: float

functional¶

Always "wb97x-d".

Type:: str

__init__(scf, dispersion, e_total)[source]¶

Methods

__init__(scf, dispersion, e_total)

Attributes

`scf`
`dispersion`
`e_total`
`functional`

scf¶

dispersion¶

e_total¶

functional¶