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  • 1
    Electronic Resource
    Electronic Resource
    Direct calculation of the energy gradient with cartesian Gaussian basis sets (1976)
    Springer
    Theoretical chemistry accounts 41 (1976), S. 217-221 
    Details
    ISSN: 1432-2234
    Keywords: Energy gradient ; Differentiation of electronic integrals, analytical ∼
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract A computer program POLYGRAD based on the POLYATOM/1 system is presented which evaluates analytically the energy gradient using thes-type and Cartesianp-type Gaussian basis functions. Model calculations on hydrogen peroxide were made to compare the accuracy and the computer time involved in the analytical and numerical determinations of the energy gradient.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01151956
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Potential energy surface of the (H2)2 dimer: an MP2 study (1988)
    Springer
    Theoretical chemistry accounts 73 (1988), S. 201-206 
    Details
    ISSN: 1432-2234
    Keywords: Hydrogen molecule dimer ; MP2 stationary points ; Potential energy surface
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Fifteen structures of the (H2)2 dimer have been investigated at the MP2/[4s3p] level. The SCF and MP2 (2nd order Møller-Plesser treatment) interaction energies have been corrected for the basis set superposition error. Only the T-shaped structure has been established as a minimum on the potential energy surface. Two equivalent T-shaped structures are connected by a saddle point with a rhomboid structure.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00528204
    Library Location Call Number Volume/Issue/Year Availability
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    Paper (German National Licenses)
    Fulltext
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