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  • 1
    Electronic Resource
    Electronic Resource
    Correspondence between higher order energy derivative formalisms for restricted Hartree-Fock and correlated wavefunctions (1987)
    Springer
    Theoretical chemistry accounts 72 (1987), S. 93-122 
    Details
    ISSN: 1432-2234
    Keywords: Analytic energy derivatives ; MCSCF ; RHF wavefunctions
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract This paper takes the form of a review including some original contributions. Analytic higher energy derivative expressions for configuration interaction (CI) wavefunctions have been used to obtain the corresponding energy derivative formulae for multi-configuration self-consistent-field (MCSCF), general open-shell and closed-shell restricted Hartree-Fock (RHF) wavefunctions by explicitly imposing the variational and orthonormality conditions on the molecular orbital (MO) space. The general structure of the reduction procedure used here is thus CI → MCSCF → General RHF → Closed-shell HF. The equations expressing the correspondence among correlated and RHF wavefunctions have been presented to interrelate various conditions and definitions involved in the energy derivative expressions. Practical formulae for the energy derivatives of the above mentioned wavefunctions up to fourth order are explicitly given.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00528134
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  • 2
    Electronic Resource
    Electronic Resource
    Generalization of analytic energy derivatives for configuration interaction wave functions (1987)
    Springer
    Theoretical chemistry accounts 72 (1987), S. 71-91 
    Details
    ISSN: 1432-2234
    Keywords: Analytic CI derivatives ; CPCI equations
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract This paper takes the form of a review including some original contributions. A fresh derivation of analytic energy derivative expressions for configuration interaction (CI) wave functions is presented. In this method the CI energy is described by σIJCICJ(H IJ-δIJE) so that the orthonormality condition is explicitly included therein. In the sequence of differentiations up to fourth order it will be demonstrated that each derivative may be expressed in terms of (H IJ-δIJE) and its derivatives in a symmetric way with respect to the interchange of differential variables. In a similar manner, the CI variational condition may be described in an equation which explicitly includes the normalization condition. It is shown that the differentiation of the modified variational condition produces the coupled perturbed configuration interaction (CPCI) equations in directly soluble and compact forms. The necessary formulae for the energy derivatives up to fourth order and the CPCI equations up to second order are explicitly given.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00528133
    Location Call Number Expected Availability
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    Paper (German National Licenses)
    Fulltext
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