An efficient Fock space multi-reference coupled cluster method based on natural orbitals: Theory, implementation, and benchmark
Author:
Affiliation:
1. Department of Chemistry, Indian Institute of Technology Bombay, Powai, Mumbai 400076, India
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
https://aip.scitation.org/doi/pdf/10.1063/5.0054171
Reference143 articles.
1. Many – Body Methods in Chemistry and Physics
2. The equation of motion coupled‐cluster method. A systematic biorthogonal approach to molecular excitation energies, transition probabilities, and excited state properties
3. A response-function approach to the direct calculation of the transition-energy in a multiple-cluster expansion formalism
4. Equation of motion coupled cluster method for electron attachment
5. Active-space equation-of-motion coupled-cluster methods for excited states of radicals and other open-shell systems: EA-EOMCCSDt and IP-EOMCCSDt
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3. Intermediate Hamiltonian Fock-space coupled-cluster theory for excitation energies, double ionization potentials, and double electron attachments with spin–orbit coupling;The Journal of Chemical Physics;2022-03-21
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