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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 35, 1978 - Issue 6
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Original Articles

Spin-extended Hartree-Fock ab initio calculations for small radicals

Viliam Klimo Polymer Institute of the Slovak Academy of Sciences, 809 34, Bratislava, Czechoslovakia
&
Jozef Tińo Polymer Institute of the Slovak Academy of Sciences, 809 34, Bratislava, Czechoslovakia
Pages 1777-1783 | Received 28 Jun 1977, Published online: 22 Aug 2006

Citations (20)

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Sara Dyer & Erich Steiner. (1986) Cusped-gaussian wave functions. Molecular Physics 59:5, pages 1027-1034.
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Articles from other publishers (19)

Shadan Ghassemi Tabrizi, Alexei V. Arbuznikov, Carlos A. Jiménez-Hoyos & Martin Kaupp. (2020) Hyperfine-Coupling Tensors from Projected Hartree–Fock Theory. Journal of Chemical Theory and Computation 16:10, pages 6222-6235.
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Roman Schutski, Carlos A. Jiménez-Hoyos & Gustavo E. Scuseria. (2014) Analytic energy gradient for the projected Hartree–Fock method. The Journal of Chemical Physics 140:20.
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Jason K. Ellis, Richard L. Martin & Gustavo E. Scuseria. (2013) On Pair Functions for Strong Correlations. Journal of Chemical Theory and Computation 9:7, pages 2857-2869.
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Carlos A. Jiménez-Hoyos, Thomas M. Henderson, Takashi Tsuchimochi & Gustavo E. Scuseria. (2012) Projected Hartree–Fock theory. The Journal of Chemical Physics 136:16.
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L. Hermosilla, P. Calle, J. M. García de la Vega & C. Sieiro. (2005) Density Functional Theory Predictions of Isotropic Hyperfine Coupling Constants. The Journal of Physical Chemistry A 109:6, pages 1114-1124.
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Pablo J. Bruna & Friedrich Grein. (2003) Hyperfine coupling constants, electron-spin g-factors and vertical spectra of the X 2 Σ + radicals BeH, MgH, CaH and BZ + , AlZ + , GaZ + (Z = H, Li, Na, K). A theoretical study . Phys. Chem. Chem. Phys. 5:15, pages 3140-3153.
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Berta Fernandez & Poul Jørgensen. (1995) Evaluation of hyperfine coupling tensors of the BeH and BeF radicals. Chemical Physics Letters 232:5-6, pages 463-471.
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P. Pavlides & K. D. Sales. (2004) Spin‐Projected EHF equations . International Journal of Quantum Chemistry 32:6, pages 711-722.
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Larry A. Curtiss. (1987) A theoretical study of the inversion barrier in NF3+. Chemical Physics Letters 136:6, pages 566-570.
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Peter Karadakov. (1986) The spin-projected Hartree-Fock method: Direct optimization schemes and stability conditions. International Journal of Quantum Chemistry 30:2, pages 239-264.
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B. H. Cardelino, W. H. Eberhardt & R. F. Borkman. (1986) A b   i n i t i o SCF calculation on Li n H m molecules and cations with four or less atoms . The Journal of Chemical Physics 84:6, pages 3230-3242.
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P. Kristiansen & L. Veseth. (1986) Many-body calculations of hyperfine constants in diatomic molecules. I. The ground state of 16OH. The Journal of Chemical Physics 84:5, pages 2711-2719.
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Villiam Klimo & Josef Tiňo. (2004) Study of potential curves by UHF ‐type methods. VI. Spin‐extended Hartree–Fock method . International Journal of Quantum Chemistry 25:4, pages 733-742.
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G. E. Whyman & M. M. Mestechkin. (1983) Simple estimation of correlation effects in molecular systems with an open shell. Theoretical and Experimental Chemistry 18:6, pages 666-669.
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R. Klein, P. Rosmus & H. J. Werner. (1982) A b   i n i t i o calculations of low lying states of the BH+ and AlH+ ions . The Journal of Chemical Physics 77:7, pages 3559-3570.
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M.M. Mestechkin, A.G. Gershikov & G.E. Whyman. (1982) On the efficiency of different EHF wavefunctions. Chemical Physics Letters 91:6, pages 443-446.
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T. A. Claxton. (1981) A b   i n i t i o extended Hartree–Fock calculations . The Journal of Chemical Physics 75:4, pages 1888-1892.
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István Mayer. 1980. 189 262 .
Daniel M. Chipman. (1979) A b i n i t i o calculation of spin densities in hydrocarbon radicals . The Journal of Chemical Physics 71:2, pages 761-768.
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