Subject: An error in the calculation of single-point energy using G98

From: [email-masked]
Date: 8 Mar 2003 17:42:34 +0800

Dear CCLers,
     I used the following input for the single-point calculation of HBr.
But it run wrong at the step of the generation of the basis function
informations.Can anyone here tell me how to solve this problem?Thanks a lot!
    ==========================================================
                       The input file
    ==========================================================
    %chk=HBr
    #p b3lyp/gen extrabasis sp

    sp

    0 1
    br
    h 1 hbr2

    hbr2 1.467119

    -H
    D95V(d)
    ****
    -Br
    LANL2DZ
    ****
    -Br
    D  1 1.00
    0.4280000000D+00 0.1000000000D+01
    ****
    ====================================================================
    The error information shows that there are 18 occupied orbitals but
    only 15 basis functions.Does it mean that it is impossible to do this
    calculation with this basis(i.e. LANL2DZ polarization)?

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Bolin Lin
Department of Chemistry
University of Science & Technology of China
Hefei, Anhui 230026P. R. China
E-mail: [email-masked]
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