Sample Q-Chem Input File

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[edit] Example File

  • Q-Chem has a more complicated input file with discrete sections that can only contain specific options 
$comment
    water    HF/STO-3G   Anharmonic Frequency Calculation
$end

$molecule
0  1
O
H1 O OH
H2 O OH H1 HOH

OH  = 0.947
HOH = 105.5
$end

$rem
    JOBTYPE             OPT 
    EXCHANGE           HF       
    BASIS              STO-3G   
    GEOM_OPT_TOL_ENERGY 1
    GEOM_OPT_TOL_DISPLACEMENT 1
    GEOM_OPT_TOL_GRADIENT 1
$end
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