SaddleSearchJob.h File Reference

Finds transition states by finding saddle points on the potential energy surface. More...

#include "EonLogger.h"
#include "HelperFunctions.h"
#include "Job.h"
#include "Matter.h"
#include "MinModeSaddleSearch.h"
#include "Parameters.h"
#include "SaddleSearchMethod.h"

Go to the source code of this file.

Classes
class	eonc::SaddleSearchJob
	Declaration of the Saddle Search job. More...
class	SaddleSearchJob
	Declaration of the Saddle Search job. More...

Namespaces
namespace	eonc
	RAII resource manager for the ARTn C library with global synchronization.

Detailed Description

Finds transition states by finding saddle points on the potential energy surface.

The saddle seach job implements a ref MinModeSaddleSearch, as well as an optimizer. A saddle search is initiated by making a local displacement of atoms from their position at the minimum of the current state. It can either be run using the ref Dimer or the ref Lanczos min-mode method.

The saddle seach job also optionally generates and works with a GP approximated potential energy system with the GPR Dimer minimum mode method

Definition in file SaddleSearchJob.h.