Scine::Sparrow
5.0.0
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 |
std::shared_ptr < MNDOMethodWrapper > | mndoMethodWrapper |
std::shared_ptr< Core::Calculator > | polymorphicMethodWrapper |
ElementParameters | elementParameters |
Core::Log | log |