Affiliation:
1. Department of Chemistry, Boston University, Boston, Massachusetts 02215, USA
Abstract
The complex absorbing potential equation-of-motion coupled-cluster (CAP-EOM-CC) method is routinely used to investigate metastable electronic states in small molecules. However, the requirement of evaluating eigenvalue trajectories presents a barrier to larger simulations, as each point corresponding to a different value of the CAP strength parameter requires a unique eigenvalue calculation. Here, we present a new implementation of CAP-EOM-CCSD that uses a subspace projection scheme to evaluate resonance positions and widths at the overall cost of a single electronic structure calculation. We analyze the performance of the projected CAP-EOM-CC scheme against the conventional scheme, where the CAP is incorporated starting from the Hartree–Fock level, for various small and medium sized molecules, and investigate its sensitivity to various parameters. Finally, we report resonance parameters for a set of molecules commonly used for benchmarking CAP-based methods, and we report estimates of resonance energies and widths for 1- and 2-cyanonaphtalene, molecules that were recently detected in the interstellar medium.
Funder
National Science Foundation
Alfred P. Sloan Foundation
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Cited by
9 articles.
订阅此论文施引文献
订阅此论文施引文献,注册后可以免费订阅5篇论文的施引文献,订阅后可以查看论文全部施引文献