DOI: 10.1002/qua.560230307. C2V Insertion pathway for BeH2: A test problem for the coupled‐cluster single and double excitation model

C2V Insertion pathway for BeH2: A test problem for the coupled‐cluster single and double excitation model

10.1002/qua.560230307

Crossref journal-article

Wiley

International Journal of Quantum Chemistry (311)

Abstract

AbstractThe coupled‐cluster single and double excitation model (CCSD) is applied to an energy path for the insertion of Be into H2 and compared to the full configuration interaction (FCI) and full valence–multiconfiguration self‐consistent field (FV–MCSCF) results. This model problem is a severe test of a single‐reference‐function correlated method since two configurations are heavily weighted in the FCI description. CCSD is demonstrated to describe the FCI results using a single reference function which, however, changes orbital characteristics along the sampling path. In this case CCSD gives excellent agreement with the FCI results.

Bibliography

Purvis, G. D., Shepard, R., Brown, F. B., & Bartlett, R. J. (1983). C2V Insertion pathway for BeH2: A test problem for the coupledâcluster single and double excitation model. International Journal of Quantum Chemistry, 23(3), 835â845. Portico.

Authors 4

George D. Purvis (first)
Ron Shepard (additional)
Franklin B. Brown (additional)
Rodney J. Bartlett (additional)

References 42 Referenced 152

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{'key': 'e_1_2_1_13_2', 'first-page': '33', 'volume': '12', 'author': 'Lindgren I.', 'year': '1978', 'journal-title': 'Int. J. Quantum Chem. Quantum Chem. Symp.'} / Int. J. Quantum Chem. Quantum Chem. Symp. by Lindgren I. (1978)
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{'key': 'e_1_2_1_27_2', 'first-page': '211', 'volume': '14', 'author': 'Shepard R.', 'year': '1981', 'journal-title': 'Int. J. Quantum Chem. Quantum Chem. Symp.'} / Int. J. Quantum Chem. Quantum Chem. Symp. by Shepard R. (1981)
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{'key': 'e_1_2_1_28_4', 'first-page': '1', 'volume': '14', 'author': 'Nesbet R. K.', 'year': '1969', 'journal-title': 'Adv. Chem. Phys.'} / Adv. Chem. Phys. by Nesbet R. K. (1969)
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{'key': 'e_1_2_1_34_2', 'volume-title': 'Quantum Science: Methods and Structure', 'author': 'Ruedenberg K.', 'year': '1976'} / Quantum Science: Methods and Structure by Ruedenberg K. (1976)
G. D.PurvisIIIandR. J.Bartlett(unpublished).

Dates

Type	When
Created	20 years, 7 months ago (Dec. 28, 2004, 7:14 a.m.)
Deposited	1 year, 10 months ago (Oct. 20, 2023, 5:40 a.m.)
Indexed	2 weeks, 6 days ago (Aug. 2, 2025, 1:02 a.m.)
Issued	42 years, 5 months ago (March 1, 1983)
Published	42 years, 5 months ago (March 1, 1983)
Published Online	20 years, 10 months ago (Oct. 19, 2004)
Published Print	42 years, 5 months ago (March 1, 1983)

Funders 0

None

BibTeX

@article{Purvis_1983, title={C2V Insertion pathway for BeH2: A test problem for the coupled‐cluster single and double excitation model}, volume={23}, ISSN={1097-461X}, url={http://dx.doi.org/10.1002/qua.560230307}, DOI={10.1002/qua.560230307}, number={3}, journal={International Journal of Quantum Chemistry}, publisher={Wiley}, author={Purvis, George D. and Shepard, Ron and Brown, Franklin B. and Bartlett, Rodney J.}, year={1983}, month=mar, pages={835–845} }

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