skip to main content

SciTech ConnectSciTech Connect

Title: Complex absorbing potentials within EOM-CC family of methods: Theory, implementation, and benchmarks

A production-level implementation of equation-of-motion coupled-cluster singles and doubles (EOM-CCSD) for electron attachment and excitation energies augmented by a complex absorbing potential (CAP) is presented. The new method enables the treatment of metastable states within the EOM-CC formalism in a similar manner as bound states. The numeric performance of the method and the sensitivity of resonance positions and lifetimes to the CAP parameters and the choice of one-electron basis set are investigated. A protocol for studying molecular shape resonances based on the use of standard basis sets and a universal criterion for choosing the CAP parameters are presented. Our results for a variety of π{sup *} shape resonances of small to medium-size molecules demonstrate that CAP-augmented EOM-CCSD is competitive relative to other theoretical approaches for the treatment of resonances and is often able to reproduce experimental results.
Authors:
; ;  [1] ;  [2] ;  [1] ;  [3] ;  [3] ;  [4] ; ;  [5]
  1. Department of Chemistry, University of Southern California, Los Angeles, California 90089-0482 (United States)
  2. Department of Chemistry, Boston University, Boston, Massachusetts 02215-2521 (United States)
  3. (United States)
  4. Q-Chem, Inc., 6601 Owens Drive, Suite 105 Pleasanton, California 94588 (United States)
  5. Department of Chemistry, University of California, Berkeley, California 94720 (United States)
Publication Date:
OSTI Identifier:
22308766
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 141; Journal Issue: 2; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; BOUND STATE; ELECTRON ATTACHMENT; ELECTRONS; EQUATIONS OF MOTION; EXCITATION; METASTABLE STATES; MOLECULES; RESONANCE; SENSITIVITY