File GaussianOutputParser.h

Copyright

This code is licensed under the 3-clause BSD license.

Copyright ETH Zurich, Laboratory for Physical Chemistry, Reiher Group.

See LICENSE.txt for details.

namespace Scine

This header file contains functions that allow for common notation for common things that can be done at a different degree of derivatives.

This header contains alias definitions defining which classes to use for the different degrees of derivatives.

namespace Utils

namespace ExternalQC

class GaussianOutputParser

#include <GaussianOutputParser.h>

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.

Private Functions

void extractContent(const std::string &filename)

Private Members

std::string content_