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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 | |
| MNDOMethod | method |
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std::shared_ptr < MNDOMethodWrapper > | mndoMethodWrapper |
| std::shared_ptr< Core::Calculator > | polymorphicMethodWrapper |
| ElementParameters | elementParameters |
| Core::Log | log |