DOI: 10.1063/1.2335443. Extensions of r12 corrections to CC2-R12 for excited states

Extensions of r12 corrections to CC2-R12 for excited states

10.1063/1.2335443

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

As known since about two decades, R12 methods, which include terms linear in the interelectronic distance r12 in the wave function, improve substantially the basis set convergence of the ground state correlation energy. In a previous study, however, it was found that the same approach does not give a similar systematic improvement if applied to excited states in the framework of coupled cluster response theory. In the present work, we examine the reason for this behavior and show that the inclusion of additional orbitals in the construction of the r12 pair functions leads to an enhanced basis set convergence (and thus a balanced description) also for the excited states.

Bibliography

Neiss, C., HÃ¤ttig, C., & Klopper, W. (2006). Extensions of r12 corrections to CC2-R12 for excited states. The Journal of Chemical Physics, 125(6).

Authors 3

Christian Neiss (first)
Christof Hättig (additional)
Wim Klopper (additional)

References 19 Referenced 37

10.1063/1.438187 / J. Chem. Phys. (1979)
10.1088/0953-4075/32/13/201 / J. Phys. B (1999)
10.1080/00268970010017315 / Mol. Phys. (2001)
10.1063/1.1384011 / J. Chem. Phys. (2001)
10.1002/cphc.200390006 / ChemPhysChem (2003)
10.1016/0009-2614(87)80005-2 / Chem. Phys. Lett. (1987)
{'key': '2023080100110365800_c7', 'first-page': '494', 'volume': '199', 'year': '1992', 'journal-title': 'Chem. Phys. Lett.'} / Chem. Phys. Lett. (1992)
10.1063/1.468266 / J. Chem. Phys. (1994)
10.1016/S0009-2614(00)00600-X / Chem. Phys. Lett. (2000)
10.1063/1.1850094 / J. Chem. Phys. (2005)
10.1063/1.1461814 / J. Chem. Phys. (2002)
10.1063/1.1594713 / J. Chem. Phys. (2003)
10.1063/1.2161183 / J. Chem. Phys. (2006)
10.1016/j.cplett.2004.07.061 / Chem. Phys. Lett. (2004)
10.1007/s00214-001-0318-6 / Theor. Chem. Acc. (2002)
{'volume-title': 'Molecular Electronic-Structure Theory', 'year': '2000', 'key': '2023080100110365800_c16'} / Molecular Electronic-Structure Theory (2000)
{'year': '2005', 'key': '2023080100110365800_c17'} (2005)
{'volume-title': 'Constants of Diatomic Molecules', 'year': '1979', 'key': '2023080100110365800_c18'} / Constants of Diatomic Molecules (1979)
See EPAPS Document No. E-JCPSA6-125-311632 for total and excitation energies of Be, Ne, BH, and N2. This document can be reached via a direct link in the online article’s HTML reference section or via the EPAPS homepage (http://ww.aip.org/pubservs/epaps.html).

Dates

Type	When
Created	19 years ago (Aug. 17, 2006, 6:08 p.m.)
Deposited	2 years ago (July 31, 2023, 8:11 p.m.)
Indexed	3 weeks, 5 days ago (July 30, 2025, 6:47 a.m.)
Issued	19 years ago (Aug. 11, 2006)
Published	19 years ago (Aug. 11, 2006)
Published Online	19 years ago (Aug. 11, 2006)
Published Print	19 years ago (Aug. 14, 2006)

Funders 0

None

BibTeX

@article{Neiss_2006, title={Extensions of r12 corrections to CC2-R12 for excited states}, volume={125}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.2335443}, DOI={10.1063/1.2335443}, number={6}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Neiss, Christian and Hättig, Christof and Klopper, Wim}, year={2006}, month=aug }

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