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TURBOMOLE Modules => Jobex: Structure Optimization and Molecular Dynamics => Topic started by: jitmukherjeechem on June 16, 2012, 11:41:35 AM

Title: negative eigen values during minimization
Post by: jitmukherjeechem on June 16, 2012, 11:41:35 AM

Hi, during geometry optimization(minimum), an warning is displayed in the job.last file:

#######################################
                   WARNING: HESSIAN HAS WRONG INERTIA!!!
                      NUMBER OF NEGATIVE EIGENVALUES
                          42
                  #######################################


please let me know the reason for this warning..is the optimization is going in the wrong direction?