diff --git a/pyscf/tdscf/_lr_eig.py b/pyscf/tdscf/_lr_eig.py index 41206dead..0937fed8f 100644 --- a/pyscf/tdscf/_lr_eig.py +++ b/pyscf/tdscf/_lr_eig.py @@ -694,7 +694,8 @@ def real_eig(aop, x0, precond, tol_residual=1e-5, nroots=1, x0sym=None, pick=Non break r_index = r_norms > tol_residual - XY_new = precond(np.vstack([R_x[:,r_index], -R_y[:,r_index]]).T, w[r_index]) + XY_new = precond(np.vstack([R_x[:,r_index], -R_y[:,r_index]]).T, + w[r_index] + 5e-2) X_new = XY_new[:,:A_size].T Y_new = XY_new[:,A_size:].T if x0sym is None: