Class Scine::Utils::ExternalQC::OrcaHessianOutputParser¶
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class
OrcaHessianOutputParser
¶ This class parses information out of the ORCA hessian output file.
Public Functions
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OrcaHessianOutputParser
(const std::string &outputFileName)¶ Constructor.
- Parameters
outputFileName
: Name of the Hessian output file (*.hess)
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HessianMatrix
getHessian
() const¶ Parse the Hessian matrix from the output file.
- Return
The Hessian matrix.
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