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  • 1
    Electronic Resource
    Electronic Resource
    Roothaan-Hartree-Fock wave functions for cations and anions in Slater-type basis sets with doubly even tempered exponents (1995)
    Springer
    Theoretical chemistry accounts 91 (1995), S. 47-66 
    Details
    ISSN: 1432-2234
    Keywords: Doubly even tempered wave functions ; Slater-type basis functions ; Cations Li+ through Cs+ ; Anions H− through I−
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary Roothaan-Hartree-Fock wave functions in Slater-type basis sets are reported for the cations Li+-Cs+ and anions H−-I− using the double even tempering (DET) method of selecting orbital exponents. The DET total energies do not differ from the corresponding numerical Hartree-Fock values by more than 0.2 millihartrees for the cations and anions. The present results together with the previous ones for neutral atoms [Theor Chim Acta 88:273 (1994)] provide a compilation of DET wave functions of near Hartree-Fock quality for all the neutral and singly-charged atoms with the number of electronsN≤54.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01113861
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  • 2
    Electronic Resource
    Electronic Resource
    Double even tempering of orbital exponents: Application to Roothaan-Hartree-Fock calculations for He through Xe in Slater-type basis sets (1994)
    Springer
    Theoretical chemistry accounts 88 (1994), S. 273-283 
    Details
    ISSN: 1432-2234
    Keywords: Doubly even tempered wavefunctions ; Slater-type basis functions ; Atoms He through Xe
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary Double even tempering (DET) of orbital exponents is proposed as a useful generalization of even tempering (ET). The DET scheme uses two sets of basis functions for each angular momentum. The two sets have different principal quantum numbers and their exponents are generated by two different geometric sequences. Roothaan-Hartree-Fock (RHF) calculations on the atoms from He through Xe using both ET and DET Slater-type basis sets of the same size are carried out to demonstrate the substantial improvement offered by the DET scheme. The DET scheme reduces the maximum deviation of the RHF energies relative to the Hartree-Fock limit from 1.4 to 0.3 millihartrees.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01113451
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    Paper (German National Licenses)
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  • 3
    Electronic Resource
    Electronic Resource
    Roothaan–Hartree–Fock wave functions for cations and anions in Slater-type basis sets with doubly even tempered exponents (1995)
    Springer
    Theoretica chimica acta 91 (1995), S. 47-66 
    Details
    ISSN: 0040-5744
    Keywords: Key words: Doubly even tempered wave functions ; Slater-type basis functions ; Cations Li+ through Cs+ ; Anions H- through I-
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary.  Roothaan–Hartree–Fock wave functions in Slater-type basis sets are reported for the cations Li+–Cs+ and anions H-–I- using the double even tempering (DET) method of selecting orbital exponents. The DET total energies do not differ from the corresponding numerical Hartree–Fock values by more than 0.2 millihartrees for the cations and anions. The present results together with the previous ones for neutral atoms [Theor Chim Acta 88:273 (1994)] provide a compilation of DET wave functions of near Hartree–Fock quality for all the neutral and singly-charged atoms with the number of electrons N?54.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s002140050086
    Location Call Number Expected Availability
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    Paper (German National Licenses)
    Fulltext
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