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  • 1
    Electronic Resource
    Electronic Resource
    A geometry optimization benchmark using highly correlated wavefunctions (FCI and MRD-CI) (1995)
    Springer
    Theoretical chemistry accounts 92 (1995), S. 369-381 
    Details
    ISSN: 1432-2234
    Keywords: Geometry optimization ; FCI ; MRD-CI
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary Full configuration interaction (FCI) geometry optimizations have been performed for the X3B1, a1A1, b1B1 and c1A1 electronic states of CH2, the X2B1 and A2A1 electronic states of NH2 and the X1A′1 electronic state of BH3 using a DZP basis set. The results are compared with those obtained using the MRD-CI method at different levels of theoretical treatment. The agreement between the geometrical parameters optimized with the FCI and MRD-CI methods is very good.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01114851
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    On the automatic restricted-step rational-function-optimization method (1998)
    Springer
    Theoretical chemistry accounts 100 (1998), S. 265-274 
    Details
    ISSN: 1432-2234
    Keywords: Key words: Rational function optimization method ; Molecular geometry optimization ; Transition state geometry optimization ; Restricted step algorithm ; Augmented Hessian algorithm
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract. The rational function optimization algorithm is one of the widely used methods to search stationary points on surfaces. However, one of the drawbacks of this method is the step reduction procedure to deal with the overstepping problem. We present and comment on a method such that the step obtained from the solution of the rational function equations possesses the desired correct length. The analysis and discussion of the method is mainly centered on the location and optimization of transition states.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s002140050387
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    Paper (German National Licenses)
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  • 3
    Electronic Resource
    Electronic Resource
    A geometry optimization benchmark using highly correlated wavefunctions (FCI and MRD-CI) (1995)
    Springer
    Theoretica chimica acta 92 (1995), S. 369-381 
    Details
    ISSN: 0040-5744
    Keywords: Key words: Geometry optimization ; FCI ; MRD-CI
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary.  Full configuration interaction (FCI) geometry optimizations have been performed for the X3B1, a1A1, b1B1 and c1A1 electronic states of CH2, the X2B1 and A2A1 electronic states of NH2 and the X1A′ 1 electronic state of BH3 using a DZP basis set. The results are compared with those obtained using the MRD-CI method at different levels of theoretical treatment. The agreement between the geometrical parameters optimized with the FCI and MRD-CI methods is very good.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01114851
    Library Location Call Number Volume/Issue/Year Availability
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    Paper (German National Licenses)
    Fulltext
  • 4
    Electronic Resource
    Electronic Resource
    Analysis of the updated Hessian matrices for locating transition structures (1995)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 16 (1995), S. 1326-1338 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: We present an analysis of the behavior of different updating Hessian formulas when they are used for the location and optimization of transition structures. The analysis is based on the number of iterations, the minimum of the weighted Euclidean matrix norm, and first-order perturbation theory applied to each type of Hessian correction. Finally, we give a derivation of a family of updated Hessians from the variational method proposed by Greenstadt. We conclude that the proposed family of updated Hessians is useful for the optimization of transition structures. © 1995 John Wiley & Sons, Inc.
    Additional Material: 10 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540161103
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  • 5
    Electronic Resource
    Electronic Resource
    Updated Hessian matrix and the restricted step method for locating transition structures (1994)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 15 (1994), S. 1-11 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: A family of the updated Hessian matrices for locating transition structures is presented. An analysis and improvement of the restricted step algorithm described by Culot et al. is proposed. The efficiency of the latter method is compared with other well-established methods for locating transition structures. © 1994 by John Wiley & Sons, Inc.
    Additional Material: 13 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540150102
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    Paper (German National Licenses)
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