IrcTask.h File Reference

#include "Tasks/Task.h"
#include <Utils/GeometricDerivatives/NormalModeAnalysis.h>
#include <Utils/GeometryOptimization/GeometryOptimization.h>
#include <Utils/GeometryOptimization/IrcOptimizer.h>
#include <Utils/IO/ChemicalFileFormats/XyzStreamHandler.h>
#include <Utils/Optimizer/GradientBased/Lbfgs.h>
#include <Utils/Optimizer/GradientBased/SteepestDescent.h>
#include <Utils/Optimizer/HessianBased/NewtonRaphson.h>
#include <boost/exception/diagnostic_information.hpp>
#include <boost/filesystem.hpp>
#include <cstdio>
#include <fstream>

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Classes
class	Scine::Readuct::IrcTask
	A task to run an IRC optimization using a given normal mode. More...

Detailed Description

Copyright

This code is licensed under the 3-clause BSD license.
Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.
See LICENSE.txt for details.