Ground state energy, density and forceΒΆ
The ground state energy, electron density and atomic forces can be computed by using either the self-consistent field iteration (SCF) or the trust-region regularized direct constrained minimization (DCM).
The ground state energy, electron density and atomic forces can be computed by using either the self-consistent field iteration (SCF) or the trust-region regularized direct constrained minimization (DCM).