We present and develop the complex scaled multicontigurational spin-tensor electron propagator method (CMCSTEP) for theoretical determination of resonance parameters with electron-atom/molecule systems including for open-shell and highly correlated atoms and molecules. The multicongurational spin-tensor electron propagator method (MCSTEP) developed and implemented by Yeager and coworkers in real space gives very accurate and reliable ionization potentials and attachment energies. Vertical ionization potentials and attachment energies in real space are typically within 0.2 eV or better of excellent experiments and full configuration interaction calculations with a good basis set. We expect the same sort of agreement in complex space.<br/><br/>The CMCSTEP method uses a complex scaled multicongurational self-consistent field (CMCSCF) state as an initial state along with a dilated Hamiltonian where all of the electronic coordinates are scaled by a complex factor. CMCSCF was developed and applied successfully to resonance problems earlier as was the complex multiconfigurational time dependent Hartree Fock method (CMDTDHF). With all of these methods there is no spin contamination and both the initial and resonance states are of pure spin and spatial symmetry.<br/><br/>We apply the CMCSTEP method to several atoms and molecules for both shape and Feshbach resonances. These include highly correlated as well as open shell atoms and molecules.

Development and application of the complex scaled multiconfigurational spin tensor electron propagator method (CMCSTEP) for determining electron-atom/molecule resonances

251st National Meeting (2016)

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