Authors - Sahil Gulania and James Daniel Whitfield
University of Southern California and Dartmouth College
Work flow
- Read the system information -
No. electron (n_el), Spin of the system (sp_deg), Nuclear
energy (nuc_repul), number of basis (n_bas) - Read 1e and 2e atomic integrals
- Generate young frame dependent on n_el, sp_deg
- Using young frame to generate irreducible representation
- Using irreps to generate wavefunction
- Evaluate Hamiltonian matrix and perform diagonalization
- Output - Spectrum