Calculates the numerical couplings for Configuration Interaction Coefficients (CIC) as implemented in NWChem.
For calculating the AO overlaps between the molecule and the displaced molecule we can build a concatenated ".xyz" file and perform "dft" computation with ignoring the convergence by including the following block in the input:
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dft xc pbe0 mult 2 iterations 0 convergence density 100 # default 1e-5 print "ao overlap" end task dft
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