DOI: 10.1007/bf01192227. A generalized restricted open-shell Fock operator

A generalized restricted open-shell Fock operator

10.1007/bf01192227

Crossref journal-article

Springer Science and Business Media LLC

Theoretica Chimica Acta (297)

Bibliography

Edwards, W. D., & Zerner, M. C. (1987). A generalized restricted open-shell Fock operator. Theoretica Chimica Acta, 72(5â6), 347â361.

Authors 2

W. Daniel Edwards (first)
Michael C. Zerner (additional)

References 36 Referenced 205

Roothaan CCJ (1952) Rev Mod Phys 22:571 / Rev Mod Phys by CCJ Roothaan (1952)
Hall GG 1(51) Proc R Soc London A 205:541
Pople JA, Nesbet RK (1954) J Chem Phys 22:571 (10.1063/1.1740120) / J Chem Phys by JA Pople (1954)
The popular Gaussian series of programs by Pople JA and his co-workers is, for example, based on the UHF theory for open-shell SCF for M�ller-Plesset Perturbation Theory. Binkley JS, Frisch MJ, DeFrees DJ, Raghavachari K, Whitesides HB, Schlegel HB, Fluder EM, Pople JA, Department of Chemistry, Carnegie Mellon University, Pittsburgh, Pa
L�wdin PO (1959) Adv Chem Phys 2:207 / Adv Chem Phys by PO L�wdin (1959)
L�wdin PO (1966) Quantum theory of atoms, molecules and the solid state. Academic Press, New York London / Quantum theory of atoms, molecules and the solid state by PO L�wdin (1966)
Kengsfield III, BH, Schug JC (1978) Mol Phys 35:1113 (10.1080/00268977800100811) / Mol Phys by BH Kengsfield III (1978)
Amos T, Snyder LC (1964) J Chem Phys 41:1773 (10.1063/1.1726157) / J Chem Phys by T Amos (1964)
Amos AT, Hall GG (1961) Proc R Soc London A 263:483 (10.1098/rspa.1961.0175) / Proc R Soc London A by AT Amos (1961)
Bacon AD, Zerner MC (1979) Theor Chim Acta 53:21 (10.1007/BF00547605) / Theor Chim Acta by AD Bacon (1979)
Binkley JS, Pople JA (1975) Int J Quantum Chem 9:229 (10.1002/qua.560090204) / Int J Quantum Chem by JS Binkley (1975)
Bartlett RJ (1981) Ann Rev Phys Chem 32:359 (10.1146/annurev.pc.32.100181.002043) / Ann Rev Phys Chem by RJ Bartlett (1981)
Sosa C, Schlegel HB: Int J Quantum Chem, in press
Roothaan CCJ (1960) Rev Mod Phys 32:179 (10.1103/RevModPhys.32.179) / Rev Mod Phys by CCJ Roothaan (1960)
see, for example: Pauncz R (1979) Spin eigenfunctions. Plenum Press, New York; or Shavitt I (1977) In: Schaeffer III HF (ed) Methods of electronic structure theory. Plenum Press, New York (10.1007/978-1-4684-8526-4) / Spin eigenfunctions by R Pauncz (1979)
Birss FW, Fraga S (1963) J Chem Phys 38:2552 (10.1063/1.1733540) / J Chem Phys by FW Birss (1963)
Huzinaga S (1969) J Chem Phys 60:3215; / J Chem Phys by S Huzinaga (1969)
Huzinaga S (1961) Phys Rev 122:131 (10.1103/PhysRev.122.131) / Phys Rev by S Huzinaga (1961)
Hirao K, Nakatsuji H (1973) J Chem Phys 59:1457 (10.1063/1.1680203) / J Chem Phys by K Hirao (1973)
Hirao K (1974) J Chem Phys 60:3215 (10.1063/1.1681510) / J Chem Phys by K Hirao (1974)
Silverstone HJ (1977) J Chem Phys 67:4172 (10.1063/1.435396) / J Chem Phys by HJ Silverstone (1977)
Caballol R, Gallifa R, Riera JM, Carbo R (1974) Int J Quantum Chem 8:373; (10.1002/qua.560080306) / Int J Quantum Chem by R Caballol (1974)
Carbo R, Domingo LL, Gregori J (1980) Int J Quantum Chem 17:725; (10.1002/qua.560170413) / Int J Quantum Chem by R Carbo (1980)
Carbo R, Riera JM (1978) A general SCF theory. Lect Notes Chem, vol 5. Springer, Berlin Heidelberg New York (10.1007/978-3-642-93075-1) / A general SCF theory. Lect Notes Chem, vol 5 by R Carbo (1978)
Morikawa T (1980) J Chem Phys 73:1303 (10.1063/1.440242) / J Chem Phys by T Morikawa (1980)
Davidson ER (1973) Chem Phys Lett 21:565; (10.1016/0009-2614(73)80309-4) / Chem Phys Lett by ER Davidson (1973)
Jackels CF, Davidson ER (1974) Int J Quantum Chem 8:707 (10.1002/qua.560080506) / Int J Quantum Chem by CF Jackels (1974)
Pople JA, Beveridge DL, Dobosh PA (1967) J Chem Phys 47:2026 (10.1063/1.1712233) / J Chem Phys by JA Pople (1967)
Ridley JE, Zerner MC (1973) Theor Chim Acta 32:111 (10.1007/BF00528484) / Theor Chim Acta by JE Ridley (1973)
Edwards WD, Weiner B, Zerner MC (1986) J Am Chem Soc 108:2196 (10.1021/ja00269a012) / J Am Chem Soc by WD Edwards (1986)
Veillard A (1975) In: Diercksen GHF, Sutcliffe BT, Veillard A (eds) Computational techniques in quantum chemistry. NATO Advanced Series C. D. Reidel, Boston / Computational techniques in quantum chemistry / NATO Advanced Series C by A Veillard (1975)
Levy B, Berthier G (1968) Int J Quantum Chem 2:307 (10.1002/qua.560020210) / Int J Quantum Chem by B Levy (1968)
Jorgensen P, Simons J (1981) Second quantization-based methods in quantum chemistry. Academic Press, New York / Second quantization-based methods in quantum chemistry by P Jorgensen (1981)
Yaffe LG, Goddard III WA (1976) Phys Rev A 13:1682:see also Bobrowicz FW, Goddard III WA (1977) In: Schaeffer III HF (ed) Methods of electronic structure theory. Plenum Press, New York (10.1103/PhysRevA.13.1682) / Phys Rev A by LG Yaffe (1976)
Koopmans TA (1933) Physica 1:104 (10.1016/S0031-8914(34)90011-2) / Physica by TA Koopmans (1933)
a Not unique. Such situations should be followed by configuration interaction treatment within the active orbital manifoldbIn theD 2h subgroups of the octahedron, thed(?) orbitals belong to different irreducible representations. Similarly in theC 2v subgroup of the tetrahedron, thed(?) orbitals belong to different irreducible representations. Only if the orbitals are subgroup basis do the above expressions hold.N= total number of electrons;M= number of open shell orbitals;Op= number of open shell operators;n ? = occupation number for shell? = N/M; ? represents an? electron; ? represents a? electron; ? represents a doubly occupied orbital. The last eight cases representd orbitals in an octahedral field

Dates

Type	When
Created	20 years, 6 months ago (Feb. 11, 2005, 2:46 a.m.)
Deposited	6 years, 3 months ago (April 30, 2019, 5:08 a.m.)
Indexed	1 month, 3 weeks ago (July 1, 2025, 9:31 a.m.)
Issued	37 years, 8 months ago (Dec. 1, 1987)
Published	37 years, 8 months ago (Dec. 1, 1987)
Published Print	37 years, 8 months ago (Dec. 1, 1987)

Funders 0

None

BibTeX

@article{Edwards_1987, title={A generalized restricted open-shell Fock operator}, volume={72}, ISSN={1432-2234}, url={http://dx.doi.org/10.1007/bf01192227}, DOI={10.1007/bf01192227}, number={5–6}, journal={Theoretica Chimica Acta}, publisher={Springer Science and Business Media LLC}, author={Edwards, W. Daniel and Zerner, Michael C.}, year={1987}, month=dec, pages={347–361} }

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