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Scine::Sparrow
3.1.0
Library for fast and agile quantum chemical calculations with semiempirical methods.
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Public Member Functions | |
| SpectroscopySettings (std::string settingName) | |
Protected Member Functions | |
| void | addResolutionOption (double minValue, double maxValue, double defaultValue) |
| void | addFWHMOption (double defaultFwhm) |
| void | addMethodOption () |
| void | addPruningOption () |