A study of non-iterative triples contributions in relativistic equation-of-motion coupled-cluster calculations using an exact two-component Hamiltonian with atomic mean-field spin-orbit integrals: Application to uranyl and other heavy-element compounds
Author:
Affiliation:
1. Department of Chemistry, The Johns Hopkins University, Baltimore, Maryland 21218, USA
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://aip.scitation.org/doi/pdf/10.1063/1.5113796
Reference94 articles.
1. Introduction to Relativistic Quantum Chemistry
2. Relativistic effects in structural chemistry
3. AB initio effective core potentials including relativistic effects. A procedure for the inclusion of spin-orbit coupling in molecular wavefunctions
4. A mean-field spin-orbit method applicable to correlated wavefunctions
5. Spin-orbit matrix elements for internally contracted multireference configuration interaction wavefunctions
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