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  • 1
    Electronic Resource
    Electronic Resource
    On the direct calculation of localized HF orbitals in molecule clusters, layers and solids (1977)
    Springer
    Theoretical chemistry accounts 46 (1977), S. 11-21 
    Details
    ISSN: 1432-2234
    Keywords: Localized orbitals ; Direct localization ; Many-body expansion
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract It is shown that the computational effort involved in HF calculations can be considerably reduced by applying the following concepts: 1) the use of a localization operator for the direct determination of localized non-orthogonal HF orbitals, 2) the approximation of the interaction potential between different localization centres by a Hartree-like ansatz, 3) the successive calculation of many-body corrections to molecular properties such as the total energy. A numerical application to LiH layers and solid LiH is described.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00551649
    Library Location Call Number Volume/Issue/Year Availability
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    Paper (German National Licenses)
    Fulltext
  • 2
    Electronic Resource
    Electronic Resource
    On the direct calculation of localized HF orbitals in molecule clusters, layers and solids (1977)
    Springer
    Theoretical chemistry accounts 46 (1977), S. 11-21 
    Details
    ISSN: 1432-2234
    Keywords: Localized orbitals ; Direct localization ; Many-body expansion
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract It is shown that the computational effort involved in HF calculations can be considerably reduced by applying the following concepts: 1) the use of a localization operator for the direct determination of localized non-orthogonal HF orbitals, 2) the approximation of the interaction potential between different localization centres by a Hartree-like ansatz, 3) the successive calculation of many-body corrections to molecular properties such as the total energy. A numerical application to LiH layers and solid LiH is described.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02401407
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 3
    Electronic Resource
    Electronic Resource
    A steepest-descent method for the calculation of localized orbitals and pseudoorbitals (1978)
    Springer
    Theoretical chemistry accounts 49 (1978), S. 67-76 
    Details
    ISSN: 1432-2234
    Keywords: Localized orbitals ; Steepest-descent method ; Density functional
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract A method for direct calculation of localized non-orthogonal orbitals, which has been proposed by the authors recently, is extended to cases where the overlap between different subsystems is very large. This is achieved by using a steepest-descent procedure. In addition, a computationally simple treatment of correlation effects is introduced into the method by means of the density functional formalism. Results of the method are given for e.g. LiH, CH4, Ne2, CO,(FH)2.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00552739
    Library Location Call Number Volume/Issue/Year Availability
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    Paper (German National Licenses)
    Fulltext
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