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  • src/config.cpp

    r1a6bda rad011c  
    6060  FastParsing(false),
    6161  Deltat(0.01),
     62  basis(""),
    6263  databasepath(NULL),
    6364  DoConstrainedMD(0),
     
    116117  strcpy(pseudopotpath,"not specified");
    117118  configname[0]='\0';
     119  basis = "3-21G";
    118120};
    119121
     
    784786    *output << ")" << endl;
    785787    *output << "basis<GaussianBasisSet>: (" << endl;
    786     *output << "\tname = \"3-21G\"" << endl;
     788    *output << "\tname = \"" << basis << "\"" << endl;
    787789    *output << "\tmolecule = $:molecule" << endl;
    788790    *output << ")" << endl;
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