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

June 6, 2014

Journal Article

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

Abstract

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.

Revised: March 11, 2015 | Published: June 6, 2014

Citation

Hu H., K. Bhaskaran-Nair, E. Apra, N. Govind, and K. Kowalski. 2014. Toward enabling large-scale open-shell equation-of-motion coupled cluster calculations: triplet states of ß-carotene. Journal of Physical Chemistry A 118, no. 39:9087-9093. PNNL-SA-101464. doi:10.1021/jp5021214