Four-Component Polarization Propagator Calculations of Electron Excitations: Spectroscopic Implications of Spin–Orbit Coupling Effects-Reference-Cited by-同舟云学术

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Four-Component Polarization Propagator Calculations of Electron Excitations: Spectroscopic Implications of Spin–Orbit Coupling Effects

Published:2018-01-22 Issue:3 Volume:14 Page:1510-1522
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Pernpointner Markus¹^ORCID,Visscher Lucas²^ORCID,Trofimov Alexander B.³

Affiliation:

1. Theoretische Chemie, Universität Heidelberg, Im Neuenheimer Feld 229, D-69120 Heidelberg, Germany

2. Theoretical Chemistry, Faculty of Science, Vrije Universiteit Amsterdam, De Boelelaan 1083, NL-1081HV Amsterdam, Netherlands

3. Laboratory of Quantum Chemistry, Irkutsk State University, Karl Marx Street 1, 664003 Irkutsk, Russia

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.7b01056

Reference55 articles.

1. The second-order approximate coupled cluster singles and doubles model CC2

2. CC2 excitation energy calculations on large molecules using the resolution of the identity approximation

3. Response functions in the CC3 iterative triple excitation model

4. Excitation energies of BH, CH2 and Ne in full configuration interaction and the hierarchy CCS, CC2, CCSD and CC3 of coupled cluster models

5. The CC3 model: An iterative coupled cluster approach including connected triples

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1. Compound-tunable embedding potential method to model local electronic excitations on f -element ions in solids: Pilot relativistic coupled cluster study of Ce and Th impurities in yttrium orthophosphate, YPO4;Physical Review B;2024-03-05

2. Reassessing the potential of TlCl for laser cooling experiments via four-component correlated electronic structure calculations;The Journal of Chemical Physics;2022-08-21

3. Multireference Algebraic Diagrammatic Construction Theory for Excited States: Extended Second-Order Implementation and Benchmark;Journal of Chemical Theory and Computation;2021-09-23

4. The DIRAC code for relativistic molecular calculations;The Journal of Chemical Physics;2020-05-29

5. The Second-Order-Polarization-Propagator-Approximation (SOPPA) in a four-component spinor basis;The Journal of Chemical Physics;2020-04-07

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