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Title: Toward enabling large-scale open-shell equation-of-motion coupled cluster calculations: triplet states of β-carotene

In this paper we discuss the application of novel parallel implementation of the coupled cluster (CC) and equation-of-motion coupled cluster methods (EOMCC) in calculations of excitation energies of triplet states in beta-carotene. Calculated excitation energies are compared with experimental data, where available. We also provide a detailed description of the new parallel algorithms for iterative CC and EOMCC models involving single and doubles excitations.
Authors:
; ; ; ;
Publication Date:
OSTI Identifier:
1173037
Report Number(s):
PNNL-SA-101464
44892
DOE Contract Number:
AC05-76RL01830
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Physical Chemistry A, 118(39):9087-9093
Research Org:
Pacific Northwest National Laboratory (PNNL), Richland, WA (US), Environmental Molecular Sciences Laboratory (EMSL)
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
Subject:
large-scale; equation-of-motion; couple cluster calculations; beta-carotene; excitation; Environmental Molecular Sciences Laboratory