DOI: 10.1063/1.472497. Some reasons not to use spin projected density functional theory

Some reasons not to use spin projected density functional theory

10.1063/1.472497

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Spin unrestricted calculations using density functional theory can yield wave functions with spin contamination. In conventional post Hartree–Fock calculations (such as Mo/ller–Plesset perturbation theory), spin projection can ameliorate some of the problems caused by spin contamination. However, spin projection can seriously degrade the quality of potential energy surfaces calculated by density functional methods, just as spin projection can yield poor results for Hartree–Fock potential energy surfaces.

Bibliography

Wittbrodt, J. M., & Schlegel, H. B. (1996). Some reasons not to use spin projected density functional theory. The Journal of Chemical Physics, 105(15), 6574â6577.

Authors 2

Joanne M. Wittbrodt (first)
H. Bernhard Schlegel (additional)

References 24 Referenced 180

10.1063/1.1740120 / J. Chem. Phys. (1954)
10.1063/1.450026 / J. Chem. Phys. (1986)
10.1021/j100322a014 / J. Phys. Chem. (1988)
10.1021/j100322a018 / J. Phys. Chem. (1988)
10.1063/1.467312 / J. Chem. Phys. (1994)
{'key': '2024020706034588800_r5'}
{'key': '2024020706034588800_r6'}
10.1021/ja9601494 / J. Am. Chem. Soc. (1996)
{'key': '2024020706034588800_r6b'}
10.1063/1.468585 / J. Chem. Phys. (1995)
{'key': '2024020706034588800_r8', 'first-page': '1509', 'volume': '97', 'year': '1995', 'journal-title': 'Phys. Rev.'} / Phys. Rev. (1995)
10.1098/rspa.1961.0175 / Proc. R. Soc. London Ser. A (1961)
10.1016/0009-2614(95)01008-W / Chem. Phys. Lett. (1995)
10.1016/0009-2614(88)80378-6 / Chem. Phys. Lett. (1988)
10.1016/0009-2614(88)87359-7 / Chem. Phys. Lett. (1988)
{'key': '2024020706034588800_r12a', 'first-page': '1789', 'volume': '93', 'year': '1989', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. (1989)
10.1103/PhysRevA.38.3098 / Phys. Rev. A (1988)
10.1103/PhysRevB.37.785 / Phys. Rev. B (1988)
10.1063/1.464913 / J. Chem. Phys. (1993)
{'key': '2024020706034588800_r15'}
10.1016/0009-2614(93)90113-F / J. Chem. Phys. Lett. (1993)
10.1080/00268979300102921 / Mol. Phys. (1993)
10.1016/0009-2614(85)80567-4 / Chem. Phys. Lett. (1985)
10.1016/S0065-3276(08)60317-2 / Adv. Quantum Chem. (1980)

Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 8:15 a.m.)
Deposited	1 year, 6 months ago (Feb. 7, 2024, 5:16 a.m.)
Indexed	2 months ago (July 2, 2025, 1:29 p.m.)
Issued	28 years, 10 months ago (Oct. 15, 1996)
Published	28 years, 10 months ago (Oct. 15, 1996)
Published Print	28 years, 10 months ago (Oct. 15, 1996)

Funders 0

None

BibTeX

@article{Wittbrodt_1996, title={Some reasons not to use spin projected density functional theory}, volume={105}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.472497}, DOI={10.1063/1.472497}, number={15}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Wittbrodt, Joanne M. and Schlegel, H. Bernhard}, year={1996}, month=oct, pages={6574–6577} }

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