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.
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Baudilio Tejerina @ on
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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