C.1 Q-Chem Text Input Summary

C.1.1 Keyword: $molecule

(May 16, 2021)

Four methods are available for inputing geometry information:

  • Z-matrix (Ångstroms and degrees):
    $molecule
          [charge] [multiplicity]
          [Z-matrix]
          [blank line, if parameters are being used]
          [Z-matrix parameters, if used]
    $end

  • Cartesian Coordinates (Ångstroms):
    $molecule
          [charge] [multiplicity]
          [Cartesian coordinates]
          [blank line, if parameter are being used]
          [Coordinate parameters, if used]
    $end

  • Read from a previous calculation:
    $molecule
          read
    $end

  • Read from a file:
    $molecule
          read filename
    $end