Calculate Properties Only from a Previously Converged Set of Existing Files


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How to run a property calculation
Angelo
I am posting an example of two input files for computing first the DFT "scf part" and then properties.
Please not the use of the line start he2 in the first input and restart he2 in the second input. The restart keyword does the trick of re-using all the files generated in the first step. I assume that you run calculations 1) and 2) in the
same directory and that none of the files generated in run no. 1 have been deleted prior to run no. 2

Input file no. 1
start he2
geometry
 he 0. 0. 0.
 he 0. 0. 1.
end

basis
 * library 6-31g*
end

task dft energy

Input file no. 2
restart he2

property
 mulliken
end

task dft property