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suchitra

WHAT IS THE INPUT FORMAT FOR QC LAB?

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    Baudilio Tejerina

    Hi Suchitra.

    The input for QC-Lab requires

    1.- The structure of the molecular system you want to study specified by the Cartesian coordinates of the atoms. 2.- The spin multiplicity and the total charge of the molecule. 3.- The Hamiltonian. 4.- The basis functions.

    You may find in the tool a few examples of molecules that combine those four basic parameters.

    Regards, Baudilio

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