File GaussianCalculatorSettings.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 GaussianCalculatorSettings : public Scine::Utils::Settings

#include <GaussianCalculatorSettings.h>

Settings for Gaussian calculations.

Public Functions

void addMolecularCharge(UniversalSettings::DescriptorCollection &settings)¶

void addSpinMultiplicity(UniversalSettings::DescriptorCollection &settings)¶

void addGaussianFilenameBase(UniversalSettings::DescriptorCollection &settings)¶

void addBaseWorkingDirectory(UniversalSettings::DescriptorCollection &settings)¶

void addGaussianNumProcs(UniversalSettings::DescriptorCollection &settings)¶

void addMemoryForGaussian(UniversalSettings::DescriptorCollection &settings)¶

GaussianCalculatorSettings(): Constructor that populates the GaussianCalculatorSettings.

namespace SettingsNames¶

Variables

constexpr const char *gaussianFilenameBase = "gaussian_filename_base"¶