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Resonance study: Effect of partial triples excitation using complex absorbing potential‐based Fock‐space multi‐reference coupled cluster
Author(s) -
Jana Irina,
Basumallick Suhita,
Pal Sourav,
Vaval Nayana
Publication year - 2021
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.26738
Subject(s) - fock space , resonance (particle physics) , coupled cluster , excitation , metastability , cluster (spacecraft) , physics , atomic physics , space (punctuation) , eigenvalues and eigenvectors , chemistry , quantum mechanics , molecule , computer science , programming language , linguistics , philosophy
Resonances are metastable states with finite lifetime. They play important role in physics, chemistry and biology. The theoretical calculation of resonance state is a challenging problem. In this paper we have studied the shape resonance of Be, Mg, N 2 and CO. We have used correlated independent particle approximation to the Fock space multi‐reference coupled cluster singles‐doubles with third‐order triples (CAP‐CIP‐FSMRCCSD(T)) method augmented by complex absorption potential. The resonance energy and decay widths are obtained by solving a non‐Hermitian eigen‐value problem within FSMRCC framework. The effects of the lowest order triples on the resonance energy and decay are studied.