Publication Cover
Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 82, 1994 - Issue 4
26
Views
1
CrossRef citations to date
0
Altmetric
Original Articles

First and second energy derivative analyses for open-shell self-consistent field wavefunctions

, &
Pages 713-733 | Received 02 Dec 1993, Accepted 01 Feb 1994, Published online: 23 Aug 2006

References

  • Mulliken , R.S. 1942 . Rev. mod. phys. , 14 : 204 – 204 .
  • Walsh , A.D. 1953 . J. chem. Soc. , : 2260 – 2260 . 2266, 2288, 2296, 2301, 2306, 2318, 2321, 2325, 2330
  • Bader , R.F.W. 1962 . Can. J. Chem. , 40 : 1164 – 1164 .
  • Parr , R.G. 1963 . The Quantum Theory of Molecular Electronic Structure , New York : Benjamin .
  • Ballhausen , C.J. and Gray , H.B. 1964 . Molecular Orbital Theory , New York : Benjamin .
  • Streitwieser , A. 1964 . Molecular Orbital Theory for Orffanic Chemists , New York : Wiley .
  • Dewar , M.J.S. 1969 . The Molecular Orbital Theory of Organic Chemistry , New York : McGraw-Hill .
  • Woodward , R.B. and Hoffmann , R. 1970 . The Conservation of Orbital Symmetry , Weinheim : Verlag Chemie .
  • Fukui , K. 1971 . Acc. Chem. Res. , 4 : 57 – 57 .
  • Schaefer , H.F. 1972 . The Electronic Structure of Atoms and Molecules: A Survey of Rigorous Quantum Mechanical Results , Reading , MA : Addison-Wesley .
  • Buenker , R.J. and Peyerimhoff , S.D. 1974 . Chem. Rev. , 74 : 127 – 127 .
  • Simmons , H.E. and Bunnett , J.F. , eds. 1974 . Orbital Symmetry Papers (Reprint Collection) , Washington DC : American Chemical Society .
  • Zimmerman , H.E. 1975 . Quantum Mechanics for Organic Chemists , New York : Academic .
  • Dewar , M.J.S. and Dougherty , R.C. 1975 . The PMO Theory of Orffanic Chemistry , New York : Plenum Press .
  • Csizmadia , I.G. 1976 . Theory and Practice of MO Calculations on Organic Molecules , Amsterdam : Elsevier .
  • Pearson , R.G. 1976 . Symmetry Rules for Chemical Reactions , New York : Wiley .
  • Gimarc , B.M. 1979 . Molecular Structure and Bondinff: The Qualitative Molecular Orbital Approach , New York : Academic .
  • Salem , L. 1982 . Electrons in Chemical Reaction: First Principles , New York : Wiley .
  • Hehre , W.J. , Radom , L. , Von Schleyer , P.R. and Pople , J.A. 1986 . Ab lnitio Molecular Orbital Theory , New York : Wiley .
  • Dykstra , C.E. 1988 . Ab lnitio Calculation of the Structure and Properties of Molecules , Amsterdam : Elsevier .
  • Dunning , T.H. Jr , ed. 1990 . Advances in Molecular Electronic Structure Theory , Vol. 1 , Greenwich , Massachusettes : JAI Press .
  • Yamaguchi , Y. , Remington , R.B. , Gaw , J.F. , Schaefer , H.F. and Frenking , G. 1993 . J. chem. Phys. , 98 : 8749 – 8749 .
  • Hartree , D.R. 1928 . Proc. Cambridge phil. Soc. , 24 : 89 – 89 . 111, 326
  • Fock , V. 1930 . Z. Phys. , 61 : 126 – 126 .
  • Roothaan , C.C.J. 1951 . Rev. rood. Phys. , 23 : 69 – 69 .
  • Hall , G.G. 1951 . Proc. R. Soc. Lond. A , 205 : 541 – 541 .
  • Roothaan , C.C.J. 1960 . Rev. mod. Phys. , 32 : 179 – 179 .
  • Bobrowicz , F.W. and Goddard , W.A. 1977 . Modern Theoretical Chemistry , Edited by: Schaefer , H.F. Vol. 3 , 79 – 79 . New York : Plenum .
  • Carbo , R. and Riera , J.M. 1978 . A General SCF Theory , Berlin : Springer-Verlag .
  • Pople , J.A. and Nesbet , R.K. 1954 . J. chem. Phys. , 22 : 9571 – 9571 .
  • Pople , J.A. and Beveridge , D.L. 1970 . Approximate Molecular Orbital Theory , 51 – 51 . New York : McGraw-Hill .
  • Davidson , E.R. 1972 . J. chem. Phys. , 57 : 1999 – 1999 .
  • Stenkamp , L.Z. and Davidson , E.R. 1973 . Theoret. Chim. Acta , 30 : 283 – 283 .
  • Osamura , Y. , Yamaguchi , Y. and Schaefer , H.F. 1981 . J. Chem. Phys. , 75 : 2919 – 2919 .
  • Saxe , P. , Yamaguchi , Y. and Schaefer , H.F. 1982 . J. chem. Phys. , 77 : 5647 – 5647 .
  • Feller , D. and Davidson , E.R. 1990 . Reviews in Computational Chemistry , Edited by: Lipkowitz , K.B. and Boyd , D.B. Vol. 1 , 1 – 1 . New York : VCH .
  • Davidson , E.R. 1990 . Reviews in Computational Chemistry , Edited by: Lipkowitz , K.B. and Boyd , D.B. Vol. 1 , 373 – 373 . New York : VCH .
  • Pople , J.A. , Krishnan , R. , Schlegel , H.B. and Binkley , J.S. 1979 . Int. J. Quantum Chem. , S13 : 225 – 225 .
  • Osamura , Y. , Yamaguchi , Y. , Saxe , P. , Vincent , M.A. , Gaw , J.F. and Schaefer , H.F. 1982 . Chem. Phys. , 72 : 131 – 131 .
  • Osamura , Y. , Yamaguchi , Y. , Saxe , P. , Fox , D.J. , Vincent , M.A. and Schaefer , H.F. 1983 . J. molec. Struct. , 103 : 183 – 183 .
  • Dunning , T.H. 1970 . J. chem. Phys. , 53 : 2823 – 2823 .
  • Huzinaga , S. 1965 . J. chem. Phys. , 42 : 1293 – 1293 .
  • Pulay , P. 1969 . Molec. Phys. , 17 : 197 – 197 .
  • Pulay , P. 1977 . Modern Theoretical Chemistry , Edited by: Schaefer , H.F. Vol. 4 , 153 – 153 . New York : Plenum .
  • Yamaguchi , Y. , Alberts , I.L. , Goddard , J.D. and Schaefer , H.F. 1990 . Chem. Phys. , 147 : 309 – 309 . and references therein
  • Shavitt , I. 1985 . Tetrahedron , 41 : 1531 – 1531 .

Reprints and Corporate Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

To request a reprint or corporate permissions for this article, please click on the relevant link below:

Academic Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

Obtain permissions instantly via Rightslink by clicking on the button below:

If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.