SEARCH Articles Figures Tables Computer-Aided Calculations of Spin-Hamiltonian Parameters Degenerate perturbation theory effective Hamiltonian calculations Hamiltonian atomic orbital integrals, calculation Hamiltonian eigenfunctions, calculation Hamiltonian equation energy gradient calculations Hamiltonian operator electronic structure calculations Hamiltonian operator free energy calculations Hamiltonian operator wave-function based calculations Kohn-Sham Hamiltonian, matrix element calculations Manual Calculations of Spin Hamiltonian Parameters Poly valence effective hamiltonian calculation Similarity-transformed Hamiltonian calculations Spin Hamiltonians calculation from molecular orbitals Transformed Hamiltonian eigenfunctions, calculation Variational calculations Breit-Pauli Hamiltonian