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 returnsFalse
.- Return type
bool