is_orb_min

dqc.is_orb_min(qc: dqc.qccalc.base_qccalc.BaseQCCalc, threshold: float = - 0.001) → bool[source]

Check the stability of the SCF if it is the minimum, not a saddle point.

Parameters

  • qc (BaseQCCalc) – The qc calc object that has been executed.

  • threshold (float) – The threshold value of the lowest eigenvalue of the Hessian matrix to be qualified as a positive definite matrix.

Returns

True if the state is minimum, otherwise returns False.

Return type

bool