minihf.scf.initial_guess module
- minihf.scf.initial_guess.core_hamiltonian(Hcore, S)[source]
Core Hamiltonian matrix.
- Parameters:
Hcore (np.ndarray) – Core Hamiltonian matrix
S (np.ndarray) – AO overlap matrix
- Returns:
Hcore – Core Hamiltonian matrix
- Return type:
np.ndarray
- minihf.scf.initial_guess.huckel(H_core, S)[source]
Hückel initial guess.
- Parameters:
H_core (np.ndarray) – Core Hamiltonian matrix
S (np.ndarray) – AO overlap matrix
- Returns:
C – Hückel guess MO coefficients
- Return type:
np.ndarray
- minihf.scf.initial_guess.extended_huckel(S, Hcore, K=1.75)[source]
Extended Hückel initial guess.
- Parameters:
S (np.ndarray) – AO overlap matrix
Hcore (np.ndarray) – Core Hamiltonian matrix
K (float) – Wolfsberg-Helmholtz constant
- Returns:
F_guess – Extended Hückel guess Fock matrix
- Return type:
np.ndarray