optimize the geometrical structure of a molecule More...

#include <madness/tensor/solvers.h>
#include <madness/chem/molecule.h>
#include "madness/mra/QCCalculationParametersBase.h"

Include dependency graph for molecular_optimizer.h:

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Classes
class	madness::MolecularOptimizationParameters

struct	madness::MolecularOptimizationTargetInterface

class	madness::MolecularOptimizer
	Molecular optimizer derived from the QuasiNewton optimizer. More...

Namespaces
	madness
	File holds all helper structures necessary for the CC_Operator and CC2 class.

Detailed Description

optimize the geometrical structure of a molecule

Classes