Electron-atom scattering resonances: Complex-scaled multiconfigurational spin-tensor electron propagator method for B(-)shape resonances
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2015 American Physical Society. 2015 American Physical Society. We develop the complex-scaled multiconfigurational spin-tensor electron propagator (CMCSTEP) technique for the theoretical determination of resonance parameters with electron-atom-molecule systems including open-shell and highly correlated (nondynamical correlation) atoms and molecules. The multiconfigurational spin-tensor electron propagator method developed and implemented by Yeager and his coworkers in real space gives very accurate and reliable ionization potentials and electron affinities. The CMCSTEP method uses a complex-scaled multiconfigurational self-consistent field state as an initial state along with a dilated Hamiltonian where all of the electronic coordinates are scaled by a complex factor. We apply the CMCSTEP and the related M1 methods to get the B- shape resonance parameters using 14s11p and 14s11p5d basis sets with 1s2s2p3s, 1s2s2p3s3p, 1s2s2p3d, 2s2p3s3p, 2s2p3d, and 2s2p3s3p3d complete active spaces. The CMCSTEP and M1 resonance positions and widths are obtained for the 1s22s22p21D, 1s22s2p33D, and 1s2s22p33D, 3S, and 3P shape resonances.