The complex-scaled multiconfigurational spin-tensor electron propagator method for low-lying shape resonances in Be−, Mg− and Ca−

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

“…[80,173] CSM is easy to implement to study atomic resonances as it requires simple scaling of the one-and the two-electron integrals. [56,68,80,142,[173][174][175][176] CSM and its variants were combined with various electronic structure methods, e. g. self-consistent field (SCF), [110,177] MCSCF, [174][175][176] multiconfigurational time-dependent Hartree-Fock (MCTDHF), [178,179] multiconfigurational spin-tensor electron propagator (MCSTEP), [80,180,181] DFT [182,183] etc. A number of notable researchers, e. g. Krylov, [67] Löwdin, [172,184] Mishra, [115,[185][186][187][188][189][190] Moiseyev, [56,68,171,[191][192][193][194][195] McCurdy and Rescigno, [69,72,110] Simons [196,197] made great contributions toward this technique.…”

“…Complex scaling/Second-order dilated EP/5s7p [196] 0.57 0.99 Complex scaling/Third-order biorthogonal dilated EP/[14s; 11p] [190] 0.53 0.85 complex scaling/MCSCF/[14s, 11p] [174] 0.31 0.49 complex scaling/M 1 /[14s, 11p] [175] 0.57 1.19 Complex scaling/MCSTEP/[14s, 14p, 5d] [180] 0.756 0.862 Complex scaling/MCSTEP/aug-cc-pVQZ + 5s5p [181] 0.774 0.801 CAP/EOM-EA-CCSD/aug-cc-pVTZ + 3s3p [253] 0.794 0.116 ΔSCF/complex 5s14p(Slater-type) [202] 0.76 1.11 ΔSCF/complex [14s, 16p] [72] 0.70 0.51 S-matrix pole (X a ) [325] 0.10 0.15 Singles, doubles and triples Complex CI/7s5p4d(Slater-type) [112] 0.32 0.30 Stabilization method/EOM-EA-CCSD/aug-cc-pCVQZ + [326] 0.33 0.40 Static exchange phase shift [104] 0.77 1.61 Static exchange plus polarizability phase shift [104] 0.20 0.28 Static exchange plus polarizability cross section [105] 0.16 0.14…”

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 low-lying 2 P Be À shape resonance has been extensively studied theoretically by various researchers. 33,[51][52][53][54][55][56][57][58][59][60][61][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.…”

“…Again, we also used the basis set aug-cc-pVTZ + 5s5p which was used by Yeager and coworkers. 59,65 The y 0 -trajectories using these basis sets are plotted in Fig. 8 and 9.…”

“…All authors contributed equally to this work. 0.79 0.12 CMCSTEP (14s14p2d-2s2p3d CAS) 58 0.79 0.68 CMCSTEP (14s14p5d-2s2p3d CAS) 58 0.76 0.86 CMCSTEP (aug-cc-pVTZ + 3s3p-2s2p3s3p3d CAS) 59 0.73 0.74 CMCSTEP (aug-cc-pVTZ + 5s5p-2s2p3s3p3d CAS) 59 0.74 0.78 Stabilization method/EOM-EA-CCS 60 0.…”