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  • 1
    Electronic Resource
    Electronic Resource
    Optimal group symmetric localized molecular orbitals (1994)
    Springer
    Theoretical chemistry accounts 88 (1994), S. 375-381 
    Details
    ISSN: 1432-2234
    Keywords: Group symmetric localized orbital ; Valence bond structure ; Multiconfigurational correlation ; Hybridization theory ; Full optimized reaction space ; Optimization of orbitals
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary The concept and generating method of optimum group symmetric localized molecular orbitals (OSLMOs) are proposed. The OSLMOs have strong points of orthogonality, equivalence and symmetry, and they are simultaneously as close to the classical VB structure as possible. By using the OSLMOs as one-electron orbitals the multiconfigurational correlation calculations are reduced. The scheme is also a valuable popularization and development to hybridization theory.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01113555
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  • 2
    Electronic Resource
    Electronic Resource
    Study of localized molecular orbitals using group theory methods and its approach to the many-electron correlation problem. IV. The symmetry-adaptation of many-center integrals and hamiltonian matrix elements in MCSCF calculations (1994)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 15 (1994), S. 858-865 
    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: Group theoretic methods are presented for the transformations of integrals and the evaluation of matrix elements encountered in multiconfigurational self-consistent field (MCSCF) and configuration interaction (CI) calculations. The method has the advantages of needing only to deal with a symmetry unique set of atomic orbitals (AO) integrals and transformation from unique atomic integrals to unique molecular integrals rather than with all of them. Hamiltonian matrix element is expressed by a linear combination of product terms of many-center unique integrals and geometric factors. The group symmetry localized orbitals as atomic and molecular orbitals are a key feature of this algorithm. The method provides an alternative to traditional method that requires a table of coupling coefficients for products of the irreducible representations of the molecular point group. Geometric factors effectively eliminate these coupling coefficients. The saving of time and space in integral computations and transformations is analyzed. © 1994 by John Wiley & Sons, Inc.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540150807
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  • 3
    Electronic Resource
    Electronic Resource
    Study of localized molecular orbitals using group theory methods and its approach to the many-electron correlation problem. III. Orthogonal bonded functions (1993)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 14 (1993), S. 549-555 
    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: By using the group symmetrical localized molecular orbitals (SLMOs) as configuration-generating orbitals (CGOs) of many-electron wave functions, the symmetry adaptation of many-electron spaces is greatly simplified, and novel orthogonal bonded functions (OBFs), as complete space- and spin-adapted antisymmetrized products, are introduced. The corresponding programs for the solutions of OBFs are developed. © 1993 John Wiley & Sons, Inc.
    Additional Material: 6 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540140507
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    Paper (German National Licenses)
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