Class Scine::Utils::ExternalQC::GaussianInputFileCreator

class GaussianInputFileCreator

This class creates Gaussian input files.

Public Functions

void createInputFile(const std::string &filename, const AtomCollection &atoms, const Settings &settings, const PropertyList &requiredProperties)

Create the Gaussian input file with the filename ‘filename’.

Parameters

• filename: Name of the input file.

• atoms: Molecular structure.

• settings: Settings of the calculation.

• requiredProperties: All the required properties (energy, gradients,…)

void createInputFile(std::ostream &out, const AtomCollection &atoms, const Settings &settings, const PropertyList &requiredProperties)

Create the Gaussian input file with the filename ‘filename’.

Parameters

• out: std::ostream.

• atoms: Molecular structure.

• settings: Settings of the calculation.

• requiredProperties: All the required properties (energy, gradients,…)