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  • Biochemistry  (9)
  • Theoretical, Physical and Computational Chemistry  (1)
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  • 1
    Digitale Medien
    Digitale Medien
    Spontaneous symmetry breaking and electron correlation (1997)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 65 (1997), S. 9-17 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Chemistry ; Theoretical, Physical and Computational Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The Dyson equation and Green's function formalism map the problem of N electrons in the Born-Oppenheimer nuclear field into a one-electron Schrödinger equation problem in quantum chemistry. The mass operator contains the information about electron correlation, and the ground-state energy, electron affinity, and ionization energy of a molecular system. This pseudopotential approach is combined with the random-phase approximation (RPA) method to give a model with spontaneous symmetry breaking, where the relevant features are incorporated in a transparent way. An effective potential is developed consisting of a Hartree-Fock solution with auxiliary fields to probe for deformation instabilities. The model is then connected to a closely related perturbative propagator approach and linked with the configuration interaction formalism.   © 1997 John Wiley & Sons, Inc. Int J Quant Chem 65: 9-17, 1997
    Materialart: Digitale Medien
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  • 2
    Digitale Medien
    Digitale Medien
    Atomic Xα calculations based on EHFS(α) = Eexp (1980)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 1 (1980), S. 88-93 
    Details
    ISSN: 0192-8651
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Biochemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Informatik
    Notizen: The total energies and one-electron energies for first- and second-row atoms were calculated by using the Hartree-Fock and the Hartree-Fock-Slater Hamiltonian with Xα orbitals, ui(αexp); α was parametrized from EHFS(αexp) = Eexp. The EHF(αexp) total energies are always higher than the Hartree-Fock energies for the atoms. The relation of the calculated ionization potential to the experimental ionization potential depends on the α used to define ui(α), αexp, or αHF.
    Zusätzliches Material: 1 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/jcc.540010112
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  • 3
    Digitale Medien
    Digitale Medien
    Comparison of the RHF, NDDO, and MOM molecular one-electron expectation values calculated using minimum basis sets with Slater, Burns, Clementi, and BLMO exponents (1984)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 5 (1984), S. 207-215 
    Details
    ISSN: 0192-8651
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Biochemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Informatik
    Notizen: The effect of different exponents, Slater, Burns, Clementi, and Best Limited Molecular Orbital (BLMO) on the approximate one-electron property expectation values from minimum basis-set calculations is reported for Roothaan-Hartree-Fock (RHF), neglect of diatomic differential overlap (NDDO), and maximum overlap method (MOM) calculations on FH, CO, and LiH.
    Zusätzliches Material: 2 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/jcc.540050214
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  • 4
    Digitale Medien
    Digitale Medien
    The α↑HF and α↓HF parameters for spin polarized Hartree-Fock-Slater calculations (1985)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 6 (1985), S. 56-60 
    Details
    ISSN: 0192-8651
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Biochemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Informatik
    Notizen: α↑HF and α↓HF are derived for use in spin polarized Hartree-Fock-Slater programs. They are assumed to depend only on the number of up and down spin electrons in the atom. The calculated eigenvalues show a slight improvement only for carbon, nitrogen, and oxygen.
    Zusätzliches Material: 4 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/jcc.540060109
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  • 5
    Digitale Medien
    Digitale Medien
    Comparison of RHF, NDDO, and MOM molecular one-electron expectation values calculated using weighted and unweighted STO-NG (ω) basis functions (1983)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 4 (1983), S. 48-52 
    Details
    ISSN: 0192-8651
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Biochemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Informatik
    Notizen: The effect of basis functions on molecular one-electron property expectation values calculated by approximate methods is examined using weighted and unweighted least-squares Gaussian-type orbital function expansions of Slater-type orbital functions.
    Zusätzliches Material: 2 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/jcc.540040108
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  • 6
    Digitale Medien
    Digitale Medien
    Standard deviation in reduced errors (SDRE): A criterion to assess the relative overall quality of approximate wavefunctions (1983)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 4 (1983), S. 150-153 
    Details
    ISSN: 0192-8651
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Biochemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Informatik
    Notizen: The standard deviation in reduced errors (SDRE) quantitatively measures the similarity between an approximate and exact wavefunction. It is the Euclidean distance between the vector of the one-electron property expectation values calculated using the approximate and exact expectation values.
    Zusätzliches Material: 2 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/jcc.540040205
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  • 7
    Digitale Medien
    Digitale Medien
    Localized molecular orbital energies within the CNDO/BW formulation (1982)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 3 (1982), S. 552-555 
    Details
    ISSN: 0192-8651
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Biochemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Informatik
    Notizen: Localized molecular orbital (LMO) energies obtained from the canonical molecular orbital (CMO) energies and unitary transformation or from the matrix of the Fock operator and the LMOs are described. The results for water and ethylene are given, and compared with earlier work of Wilhite and Whitten.
    Zusätzliches Material: 3 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/jcc.540030412
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  • 8
    Digitale Medien
    Digitale Medien
    SCF-Xα-SW calculation on the molecule N2 using theoretical αta (1981)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 2 (1981), S. 38-40 
    Details
    ISSN: 0192-8651
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Biochemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Informatik
    Notizen: The first calculation of a molecule, N2, by the SCF-Xα-SW method using the theoretically derived parameter αta is reported.
    Zusätzliches Material: 1 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/jcc.540020108
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  • 9
    Digitale Medien
    Digitale Medien
    Empirical penetration functions and two-center electron repulsion integrals for semiempirical calculations of electronic structure (1982)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 3 (1982), S. 265-268 
    Details
    ISSN: 0192-8651
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Biochemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Informatik
    Notizen: Explicit functional forms for both the two-electron Coulomb integral, (aa∣bb), and the one-center core-orbital integrals, ZA-1 (aa∣ZA), are derived which permit the penetration integrals to be fully derived and calculated. With these forms the 3Σu+ of the H2 molecule is unstable. These forms are generalized so that they are suitable for optimizing semiempirical predictions of experimental one-electron properties.
    Zusätzliches Material: 2 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/jcc.540030219
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  • 10
    Digitale Medien
    Digitale Medien
    An alternative self-interaction correction in the generalized exchange local-density functional theory (1991)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 12 (1991), S. 803-810 
    Details
    ISSN: 0192-8651
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Biochemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Informatik
    Notizen: The local-density functional (LDF) theory does not accurately predict the total energy and the orbital energy of an atom, because of the incomplete cancellation of the self-interaction in the Coulomb integral by that in the exchange integral. Recent investigations showed that the agreement of the total energy and one-electron eigenvalue of an atom in the LDF and Hartree-Fock (HF) theories are remarkably improved by introducing a self-interaction correction in the LDF theory. An alternative self-interaction correction (ASIC) in the generalized exchange local-density functional (GX-LSD) theory is developed by equalizing the one-electron eigenvalue with the ionization potential of the corresponding orbital. The ASIC is subsequently applied to some closed-shell atoms and shown to give numerically better results than both the self-interaction corrected (SIC) exchange-only local-spin-density functional theory (SIC-XO-LSD) and the self-interaction corrected GX-LSD theory (SIC-GX-LSD).
    Zusätzliches Material: 4 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/jcc.540120705
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