Namespace Scine::Utils::ExternalQC

namespace ExternalQC

class Exception : public runtime_error

#include <Exceptions.h>

Base exception.

Subclassed by Scine::Utils::ExternalQC::OutputFileParsingError, Scine::Utils::ExternalQC::UnsuccessfulSystemCommand

class UnsuccessfulSystemCommand : public Scine::Utils::ExternalQC::Exception

#include <Exceptions.h>

Exception thrown when there is an error while executing the command for the external program.

class OutputFileParsingError : public Scine::Utils::ExternalQC::Exception

#include <Exceptions.h>

Exception thrown for errors during output file parsing.

class ExternalProgram

#include <ExternalProgram.h>

This class allows for running external programs through SCINE.

This class is used by the ExternalQC calculators.

class OrcaHessianOutputParser

#include <OrcaHessianOutputParser.h>

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

class InputFileCreator

This class creates ORCA input files.

class OrcaMainOutputParser

#include <OrcaMainOutputParser.h>

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

class StateNotAvailableException : public exception

#include <OrcaState.h>

Exception for the case that a state is requested which is not available.

struct OrcaState : public Scine::Utils::State

#include <OrcaState.h>

Definition of a calculation state for ORCA calculations.

The calculation state is defined as a unique identifier. Only a string state is saved here.