Class Avogadro::Core::SlaterSetTools

class SlaterSetTools

Provide tools to calculate molecular orbitals, electron densities and other derived data stored in a GaussianSet result.

Author

Marcus D. Hanwell

Public Functions

explicit SlaterSetTools(Molecule *mol = nullptr)

~SlaterSetTools()

double calculateMolecularOrbital(const Vector3 &position, int molecularOrbitalNumber) const

Calculate the value of the specified molecular orbital at the position specified.

Parameters:

• position – The position in space to calculate the value.

• molecularOrbitalNumber – The molecular orbital number.

Returns:

The value of the molecular orbital at the position specified.

double calculateElectronDensity(const Vector3 &position) const

Calculate the value of the electron density at the position specified.

Parameters:

position – The position in space to calculate the value.

Returns:

The value of the electron density at the position specified.

double calculateSpinDensity(const Vector3 &position) const

Calculate the value of the electron spin density at the position specified.

Parameters:

position – The position in space to calculate the value.

Returns:

The value of the spin density at the position specified.

bool isValid() const

Check that the basis set is valid and can be used.

Returns:

True if valid, false otherwise.