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  • 1
    Electronic Resource
    Electronic Resource
    The half-projected Hartree-Fock method (1976)
    Springer
    Theoretical chemistry accounts 41 (1976), S. 279-285 
    Details
    ISSN: 1432-2234
    Keywords: Hartree-Fock method, half-projected ∼ ; Half-projected Hartree-Fock method ; H2O ; CO
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Solutions of the half-projected Hartree-Fock equations, given in a previous paper, have been obtained for some small molecules containing first-row atoms. In many cases, it is possible to find several solutions, the existence of which can be explained by symmetry arguments.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01177996
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    The half-projected Hartree-Fock method (1976)
    Springer
    Theoretical chemistry accounts 41 (1976), S. 269-278 
    Details
    ISSN: 1432-2234
    Keywords: Hartree-Fock method ; half-projected ; Half-projected Hartree-Fock method
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract A SCF method based on the solution of two eigenvalue problems, in the same manner as for the normal UHF procedure, is formulated for determining the half-projected Hartree-Fock (HPHF) function for singlet ground states of molecules, the HPHF function being defined as a linear combination of two Slater determinants containing only spin eigenfunctions with even quantum number. A computer program has been written and is described, and results are presented for two simple linear molecules. An important part of the correlation energy is obtained for these molecules.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01177995
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
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