Class Scine::Utils::ExternalQC::OrcaHessianOutputParser

class OrcaHessianOutputParser

This class parses information out of the ORCA hessian output file.

Public Functions

OrcaHessianOutputParser(const std::string &outputFileName)

Constructor.

Parameters

• outputFileName: Name of the Hessian output file (*.hess)

HessianMatrix getHessian() const

Parse the Hessian matrix from the output file.

Return

The Hessian matrix.