Two-Component Relativistic Equation-of-Motion Coupled-Cluster Methods for Excitation Energies and Ionization Potentials of Atoms and Molecules
Author:
Affiliation:
1. VINAS Co., Ltd., Osaka 530-0003, Japan
2. RIKEN Advanced Institute for Computational Science, Kobe 650-0047, Japan
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.6b10921
Reference94 articles.
1. The Douglas–Kroll–Hess Approach
2. Relativistic effects in atomic and molecular properties
3. Invited review: Relativistic wave-function based electron correlation methods
4. Inclusion of mean-field spin–orbit effects based on all-electron two-component spinors: Pilot calculations on atomic and molecular properties
5. Third-order Douglas–Kroll relativistic coupled-cluster theory through connected single, double, triple, and quadruple substitutions: Applications to diatomic and triatomic hydrides
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