Third-Order Unitary Coupled Cluster (UCC3) for Excited Electronic States: Efficient Implementation and Benchmarking
Author:
Affiliation:
1. Interdisciplinary Center for Scientific Computing, Heidelberg University, Im Neuenheimer Feld 205, D-69120 Heidelberg, Germany
2. Department of Chemistry, The Johns Hopkins University, Baltimore, Maryland 21218, United States
Funder
Deutsche Forschungsgemeinschaft
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.0c00335
Reference70 articles.
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2. Casida, M. E. In Recent Advances in Density Functional Methods; Chong, D. P., Ed. World Scientific: Singapore, 1995; Chapter 5, pp 155–192.
3. Single-Reference ab Initio Methods for the Calculation of Excited States of Large Molecules
4. Progress in Time-Dependent Density-Functional Theory
5. Long-range charge-transfer excited states in time-dependent density functional theory require non-local exchange
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