Based on Casida’s wave functions in LR-TDDFT, TDA, TDDFTB Breit-Pauli spin-orbit Hamiltonian with effective charge approximation Dependencies $ pip install cclib tabulate periodictable scipy Installation The main pysoc directory should be added to the PYTHONPATH: export PYTHONPATH="$PYTHONPATH:/...
Based on Casida’s wave functions in LR-TDDFT, TDA, TDDFTB Breit-Pauli spin-orbit Hamiltonian with effective charge approximation Dependencies $ pip install cclib tabulate periodictable scipy Installation The main pysoc directory should be added to the PYTHONPATH: export PYTHONPATH="$PYTHONPATH:/...