Electron-atom resonances: The complex-scaled multiconfigurational spin-tensor electron propagator method for the P-2 Be- shape resonance problem
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2015 American Physical Society. We propose and develop the complex-scaled multiconfigurational spin-tensor electron propagator (CMCSTEP) technique for theoretical determination of resonance parameters with electron-atom and electron-molecule systems including open-shell and highly correlated atoms and molecules. The multiconfigurational spin-tensor electron propagator (MCSTEP) method developed and implemented by Yeager and co-workers in real space gives very accurate and reliable ionization potentials and attachment energies. The CMCSTEP method uses a complex-scaled multiconfigurational 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. The CMCSCF was developed and applied successfully to resonance problems earlier. We apply the CMCSTEP method to get 2PBe- shape resonance parameters using 14s11p5d,14s14p2d, and 14s14p5d basis sets with a 2s2p3d complete active space. The obtained values of the resonance parameters are compared to previous results. Here CMCSTEP has been developed and used for a resonance problem. It appears to be among the most accurate and reliable techniques. Vertical ionization potentials and attachment energies in real space are typically within 0.2eV or better of excellent experimental results and full configuration-interaction calculations with a good basis set. We expect the same sort of agreement in complex space.
