Class Scine::Utils::ExternalQC::GaussianOutputParser

class GaussianOutputParser

This class parses information out of the Gaussian output file.

Public Functions

GaussianOutputParser(const std::string &outputFileName)

Constructor.

Parameters

• outputFileName: Name of the output file.

double getEnergy() const

Parse the energy from the Gaussian output.

Return

The energy as a double.

int getNumberAtoms() const

Parse the number of atoms from the Gaussian output.

Return

The number of atoms.

GradientCollection getGradients() const

Parse the gradients from the Gaussian output.

Return

GradientCollection

std::vector<double> getCM5Charges() const

Parse CM5 charges from the Gaussian output.

Return

The CM5 charges.