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Atomic Basis Set

Mikhail Altaisky
altaisky@jinr.ru



Can anybody tell me what is written in the ATOMIC BASIS SET section of the PC GAMESS output file between the exponent and the contraction
coefficient? The latter is in ( ), but what number stands before it?
(The output is from 3-21G basis)
SHELL TYPE PRIM    EXPONENT          CONTRACTION COEFFICIENTS



C        



  1   S    1     172.256000    2.093132 (  0.061767)

  1   S    2      25.910900    2.936751 (  0.358794)

  1   S    3       5.533350    1.801737 (  0.700713)

                   exponent    ???????? (Contr Coeff)      

Thanks,
Mikhail Altaisky


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