Investigation of electron-induced scattering resonances using a multiconfigurational polarization propagator and a complex absorbing potential

Use of the dilated electron propagator in conjunction with the modified smooth exterior scaling method to characterize 2S Be+ (1s−1), 2S Ne+ (1s−1) Auger and 2P Be− shape resonances

“…The energy value obtained by using the 14s14p basis set is comparable to most of the previous estimates. 53,57–59,62,66 Significantly, the resonance energies and widths obtained by using 14s15p and aug-cc-pVTZ + 5s5p are very close to the recent estimate by using the CAP/EP-CASSCF method. 61 From the above discussion, it is also observed that it is required to add more diffuse functions in the standard basis sets that are best for other methods like CS or CAP in describing the shape resonances while using the MSES method.…”

“…The low-lying 2 P Be − shape resonance has been extensively studied theoretically by various researchers. 33,51–62 This resonance also serves as the prototypical system for testing the new techniques in electron scattering shape resonances in the case of atomic systems. To study this resonance problem, Venkatnathan et al 63 found the uncontracted 14s11p basis set as the best in their case.…”

Application of Modified Smooth Exterior Scaling Method to Study 2Πg N2– and 2Π CO– Shape Resonances

“…However, the results obtained from both the bivariational SCF−MSES and SoDEP−MSES methods are very close to the experimental results and in good agreement with the other results that are obtained from various theoretical methods. 46 2.13 0.31 Static exchange R-matrix 47 2.15 0.34 Stabilization method 48 2.44 0.32 Boomerang model 49 1.91 0.54 Complex SCF 50 3.19 0.44 Second order dilated electron propagator (real SCF) 51 2.14 0.26 CAP−FSMRCC 52 2.52 0.39 dp−CAP−EOM−EA−CCSD (r j CAP ≠ 0) 53 2.75 0.26 rm−CAP−EOM−EA−CCSD (r j CAP ≠ 0) 54 2.50 0.35 rm−CAP−EOM−EA−CCSD (r j CAP = 0) 54 2.53 0.32 EOM−EA−CCSD 55 2.54 0.52 MCSCF−CAP 56 3.12 0.31 CAP/EA−ADC(3) 57 2.54 0.40 CAP/PP−CASSCF 58 3.83 0.25 Results from biorthogonal dilated electron propagator 39 Zeroth order, quasi particle second order, and quasi particle diagonal 2ph−TDA 60 1.52 0.80 Close coupling method 61 1.75 0.28 Second order dilated electron propagator (real SCF) 62 1.71 0.10 dp−CAP−EOM−EA−CCSD (r j CAP ≠ 0) 53 1.98 0.59 rm−CAP−EOM−EA−CCSD (r j CAP ≠ 0) 54 2.01 0.60 rm−CAP−EOM−EA−CCSD (r j CAP = 0) 54 2.09 0.61 EOM−EA−CCSD 55 2.04 1.03 MCSCF−CAP 56 1.28 0.32 CAP/EA−ADC(3) 57 1.95 0.63 CAP/PP−CASSCF 58 2.16 0.31 Results from biorthogonal dilated electron propagator 39 Zeroth order, quasiparticle second order and quasiparticle diagonal 2ph-TDA…”

Recent Advances in the Study of Negative‐Ion Resonances Using Multiconfigurational Propagator and a Complex Absorbing Potential

“…It is evident that the computational cost of EP3 is lower than EP1 and EP2. [306] Polarization propagator (PP) is a two-particle or particle-hole Green's function method. It provides information about electronic excitation energies and transition properties.…”