Toward enabling large-scale open-shell equation-of-motion coupled cluster calculations: triplet states of β-carotene
Journal Article
·
· Journal of Physical Chemistry A, 118(39):9087-9093
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.
- Research Organization:
- Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Environmental Molecular Sciences Lab. (EMSL)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC05-76RL01830
- OSTI ID:
- 1173037
- Report Number(s):
- PNNL-SA-101464; 44892
- Journal Information:
- Journal of Physical Chemistry A, 118(39):9087-9093, Journal Name: Journal of Physical Chemistry A, 118(39):9087-9093
- Country of Publication:
- United States
- Language:
- English
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