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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 | |
| void | SetUp () override |
Public Attributes | |
| Parameters | parameters |
| Parameters::Atomic | iodine |
| Parameters::Diatomic | cadmiumChlorine |
| std::unique_ptr< AtomicParameters > | atomicPar |
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std::shared_ptr < PM6DiatomicParameters > | diatomicPar |
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std::shared_ptr < OneCenterTwoElectronIntegrals > | integral |
| RawParameterProcessor | processor |