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  • 1
    Electronic Resource
    Electronic Resource
    Counterpoise corrected calculations at the correlated level: A simplified method using LMOs (1991)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 12 (1991), S. 953-958 
    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: Ab initio calculations have been performed in order to investigate the counterpoise corrections, especially at the correlated level for molecular interactions. It is pointed out that, when using a localized representation, the calculations using the MBPT/MP2 method can be simplified. The H2O + H2O system was studied, with the use of 6-31 G* basis set. The method allows one to determine the intramolecular correlation components in a simplified way. Boys' localization procedure was applied throughout, both in the occupied as well as in the virtual spaces.
    Additional Material: 5 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540120808
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Theory of lone pairs. IV. Molecular ion hole states of ten-electron hydrides. Molecular ionization potentials and proton affinities by direct SCF calculations (1982)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 3 (1982), S. 14-22 
    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: Closed-shell SCF calculations on the ground states and direct SCF calculations on the ionized doublet states were carried out for a series of ten-electron hydrides. The correlation of ionization potentials with the degree of protonation and the nuclear charge has been studied for hole states derived from excitation out of both the core and valence molecular orbitals. Calculated proton affinities of the ground states and hole states derived from a given symmetry orbital show a similar trend to that of the ionization potentials.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540030104
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    Paper (German National Licenses)
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  • 3
    Electronic Resource
    Electronic Resource
    Calculation of the interaction energy in a localized representation for a trimer (Ne3) system (1993)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 14 (1993), S. 1136-1141 
    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 studied the transferability of the localized orbitals (LOs) of interacting Ne atoms using several basis sets. Both at SCF and at MP2 and MP3 levels, the contributions of the LOs have been calculated and discussed for the Ne2 and Ne3 systems. It was shown that for the LOs the transferability is satisfied to a good extent and due to the transferability the interaction energy at the correlated level can be calculated by using only the LOs of the supermolecule. The basis set superposition error (BSSE) is simply extracted from the intramolecular parts of the correlation energy. The two- and three-body interaction energies have been investigated for the studied systems. © John Wiley & Sons, Inc.
    Additional Material: 5 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540141003
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  • 4
    Electronic Resource
    Electronic Resource
    An Efficient Method for using Molecular Symmetry. In Advance Selection of Zero Integrals (1986)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 7 (1986), S. 494-499 
    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: The molecular symmetry has previously been used in an effective way for the reduction of the number of two-electron integrals to be calculated. Here the method is further developed in such a way that the zero integrals due to the molecular symmetry can be easily selected in advance. It is pointed out, that this method, without using indices for the integrals does not need extra computational effort. The gain in computer time has been shown in the case of normal saturated hydrocarbons.
    Additional Material: 6 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540070412
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  • 5
    Electronic Resource
    Electronic Resource
    Ab initio program for treatment of related molecules. II. Integral transformation in extended systems (1987)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 8 (1987), S. 1179-1190 
    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: An integral transformation procedure is reported as a part of an ab initio program (named SYCETY) developed recently for spatially extended molecules. It is shown that all advantages of the program SYCETY can be kept. The procedure is especially suitable to transform the integrals to a localized basis set. By using the MBPT with localized basis the most important part of the correlation can be calculated even for large (spatially extended) systems.
    Additional Material: 9 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540080815
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    Paper (German National Licenses)
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